TCOX6
TCOX6 - TCS Metal Oxide Solutions Database, Version 6.0
Thermo-Calc Software is pleased to announce the release of TCOX6, a thermodynamic database for
oxides for use with the Thermo-Calc and DICTRA software packages. Developed using the CALPHAD
approach, TCOX is based on the critical evaluation of binary, ternary and important higher order
systems which enables predictions to be made for multicomponent systems. The database is the
result of a long-term collaboration with academia. The first release of the database was in August
1992. The TCOX database was called ION prior to version 4.0.
The database TCOX6 has been developed in a 12-element framework:
Al
C
Ca
Cr
Fe
Mg
Mn
Ni
O
Si
Y
Zr
The intended application is for solid and liquid oxide materials, such as development of ceramics,
metallurgical processing, materials corrosion, Thermal Barrier Coatings (TBC) and Yttria-StabilisedZirconia (YSZ), but the database is of course not limited to this.
TCOX has been developed in a CALPHAD spirit with all of the oxygen containing binary systems
assessed for their full range of composition including all phases, plus all pseudo-binary oxide systems,
many pseudo-ternary and some pseudo-quaternary systems as well, in order to give an accurate
thermodynamic description of the multi-component systems of interest. However, intermetallic
compounds and carbides are not included in the database. For solid phases, the TCOX database is
compatible with TCFE Steels/Fe-Alloys Database, TCNI Ni-based Superalloys Database and SSOL
Solutions Database. Thus, if needed, more solid phases can be obtained by appending from TCFE,
TCNI, SSOL and/or other appropriate databases. However, one must keep in mind that the LIQUID
phase from other databases and the IONIC_LIQ phase from TCOX should never be simultaneously
considered in the same defined system/calculation, as they both represent the liquid phase using two
different models. The oxygen binary systems can be calculated with the BINARY Module in ThermoCalc.
TCOX6 contains 96 phase in total. The liquid metal and slag phase in TCOX is treated as one phase
described using the ionic two-sublattice liquid model[1,2]. Many solid oxides are modeled as solution
phases (in all cases where it is meaningful). The solid solution phases such as spinel, mullite,
corundum, halite, olivine, fluorite etc. are modeled within the framework of the Compound Energy
Formalism (CEF)[3]. Within the framework of CEF, the Ionic two-sublattice model was developed to
be used when there is a tendency for ionization in the liquid, e.g. liquid oxides and sulfides. The
advantage with the ionic two-sublattice model is that it allows a continuous description of a liquid
which changes in character with composition. The model has successfully been used to describe liquid
oxides, silicates, sulphides as well as liquid short range order, molten salts and ordinary metallic
liquids. At low level of oxygen, the model becomes equivalent to a substitutional solution model
between metallic atoms.
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Different composition sets of IONIC_LIQ designated by #1, #2 etc. (e.g. IONIC_LIQ#1) may be
observed which often represent the metallic and oxide liquid phases. Different composition sets also
describe miscibility gaps frequently found in e.g. Silicate systems. The #n suffix (where n is an integer)
is generated dynamically by Thermo-Calc when using global minimization and therefore the
identification of the phases should be determined from their compositions.
The complete list of phases is given at the end of this document. First there is a list of all phases and
then a detailed description of their models, e.g. number of sublattices and elements on each
sublattice. For some phases, an additional comment is given for more detailed information.
MAJOR UPDATES FROM TCOX5.1 to TCOX6
The following systems have been assessed for version 6: Al-Ca-Fe-Si-O, Al-Ca-Mg-Zr-O, Al-Ca-Y-O, AlFe-Mg-O, Al-Mg-Y-O, Al-Mn-Si-O, Al-Si-Zr-O, Ca-Fe-Mg-O, Ca-Fe-Mg-Si-O, Ca-Mg-Zr-O, Ca-Si-Y-O, CaSi-Zr-O, Ca-Y-Zr-O, Fe-Mg-Si-O, Mg-Si-Y-O and Mg-Y-Zr-O.
• Added assessments of Mg-Y and Mg-Zr from literature.
• The following systems have been reassessed for version 6: Al-Ca-Zr-O, Al-Cr-Zr-O, Al-Mg-ZrO, Al-Ni-O, Al-Zr-O, Fe-Mg-O, Fe-Mg-Si-O, Fe-Y-O, Fe-Zr-O, Mn-Si-O and Ni-Si-O.
• The following systems have been estimated for version 6: Al-Ca-Si-Y-O, C-Ca, C-Mg, Ca-Cr, CaMn, Ca-Y, Ca-Mg-Mn-O, Ca-Ni-Si-O, Mg-Ni-Si-O and Mg-Si-Zr-O.
• Added interaction for Ca-Fe in HCP identical to FCC and BCC. This makes the HCP phase not
stable in the binary phase diagram. Reassessed liquid phase.
• Modified Al-Fe-O CORUNDUM.
• Modelled CaO solubility in ORTHO_PYROXENE.
• Estimation of Al-Fe-Mn-O to fit a Mn/Si steel in Fe-Al-Mn-Si-O.
• Added a parameter in liquid Al-Si-O to get rid of a miscibility gap at high SiO2 in Al-Mn-Si-O in
equilibrium with Mn.
• Added Ca2FeSi2O7 (MELILITE) and estimated the “binaries” Ca2FeSi2O7-Ca2MgSi2O7 and
Ca2FeSi2O7-Ca2AlFeSiO7.
• Merged YAM and CUSPIDINE phases to get complete solubility between Y4Al2O9 and
Ca2Si2Y2O9.
• Corrected a misprint in liquid Al-Ca-Zr-O, so the miscibility gap was removed.
• Changed back to the old description for ANORTHITE.
MAJOR UPDATES FROM TCOX4 TO TCOX5.1
•
•
•
•
Included Y2O3 and ZrO2. Also added available descriptions for Y-O and Zr-O from literature,
with small modifications due to model compatibility with TCOX. Many binary and ternary
systems with these two new components are assessed for TCOX5.
Al2O3-CaO-Fe-O, Al2O3-CaO-MnO, Al2O3-Fe-O-SiO2, CaO-Cr-O-SiO2, CaO-MnO-SiO2, MgOAl2O3-CrO-Cr2O3, FeO-Fe2O3-MgO-SiO2 have been added from published assessments or
assessed for TCOX5.
Merged phases MN2O3 and cubic Y2O3 to one single phase: M2O3C.
Removed all intermetallic phases and carbides. Updated metallic liquid, fcc, bcc etc. to the
latest available descriptions.
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•
•
•
•
•
•
•
•
Changed model for oxygen in DIAMOND_FCC_A4. Oxygen is now modeled as an interstitial
element, instead of using a substitutional model as before. This change was done due to
computational problems with the DIAMOND_FCC_A4 phase when Si was not defined in the
system.
Modification of the ANORTHITE phase stability in the Al2O3-CaO-MgO-SiO2 system.
Simplified the model for the ALPHA_SPINEL phase due to computational problems.
Reassessed Al-Cr-O and Cr-O due to an unwanted miscibility gap in the Al2O3-Cr2O3 system
close to Cr-O.
Removed charged species from the gas phase.
Al2O3-CaO-NiO, Al2O3-NiO, CaO-Cr-O, CaO-Mn-O, Cr-O-MgO, Cr-O-SiO2 and MgO-NiO are
reassessed.
Added Ca to the SPINEL phase. Solubility of Ca in Fe3O4 and Mn3O4 has been assessed.
Added ASSESSED_SYSTEMS. It is now possible to calculate the Me-O binaries using the BINARY
Module in Thermo-Calc.
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Assessed systems in full range of composition and temperature
Al-O
Ca-O
Al-Ca-O
Al-Ni-O
C-Fe-O
Ca-Mn-O
Cr-Fe-O
Cr-Y-O
Fe-Si-O
Mg-Si-O
Mn-Y-O
Si-Y-O
Cr-O
Fe-O
Mg-O
Al-Cr-O
Al-Si-O
C-Ni-O
Ca-Ni-O
Cr-Mg-O
Cr-Zr-O
Fe-Y-O
Mg-Y-O
Mn-Zr-O
Si-Zr-O
Al-Ca-Fe-O
Al-Ca-Si-O
Al-Cr-Y-O
Al-Mg-Si-O
Al-Si-Zr-O
Ca-Fe-Si-O
Ca-Mn-Si-O
Ca-Y-Zr-O
Cr-Mn-Ni-O
Mg-Si-Y-O
Al-Fe-O
Al-Y-O
Ca-Cr-O
Ca-Si-O
Cr-Mn-O
Fe-Mg-O
Fe-Zr-O
Mg-Zr-O
Ni-Si-O
Y-Zr-O
Al-Ca-Mg-O
Al-Ca-Y-O
Al-Fe-Mg-O
Al-Mg-Y-O
Al-Y-Zr-O
Ca-Mg-Mn-O
Ca-Ni-Si-O
Cr-Fe-Mn-O
Fe-Mg-Si-O
Mg-Si-Zr-O
Al-Ca-Fe-Si-O
Al-Fe-Mg-Si-O
Mn-O
Ni-O
Si-O
Al-Mg-O
Al-Zr-O
Ca-Fe-O
Ca-Y-O
Cr-Ni-O
Fe-Mn-O
Mg-Mn-O
Mn-Ni-O
Ni-Y-O
Al-Ca-Mn-O
Al-Ca-Zr-O
Al-Fe-Si-O
Al-Mg-Zr-O
Ca-Cr-Si-O
Ca-Mg-Si-O
Ca-Si-Y-O
Cr-Fe-Ni-O
Fe-Si-Zr-O
Mg-Y-Zr-O
Al-Ca-Mg-Si-O
Ca-Fe-Mg-Si-O
Y-O
Zr-O
Al-Mn-O
C-Cr-O
Ca-Mg-O
Ca-Zr-O
Cr-Si-O
Fe-Ni-O
Mg-Ni-O
Mn-Si-O
Ni-Zr-O
Al-Ca-Ni-O
Al-Cr-Mg-O
Al-Fe-Y-O
Al-Si-Y-O
Ca-Fe-Mg-O
Ca-Mg-Zr-O
Ca-Si-Zr-O
Cr-Fe-Y-O
Mg-Ni-Si-O
Al-Ca-Mg-Zr-O
C-Cr-Fe-Mn-Ni-O
Estimated
All metal-metal binaries except Ca-Zr within the Al-C-Ca-Cr-Fe-Mg-Mn-Ni-Si-Y-Zr system are assessed.
Many metallic ternary systems are also assessed. No intermetallic phases are included in the
database.
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Example calculations using TCOX6
Fig. 1. Calculated phase diagram of the CaO-Al2O3-SiO2 system[4]. Ano: anorthite, C1A1: CaO.Al2O3,
C1A2: CaO.2Al2O3, C1A6: CaO.6Al2O3, C3A1: 3CaO.Al2O3, Cor: corundum, Cri: cristobalite, Geh:
gehlenite, Hat: hatrurite, Mul: mullite, Pse-Wol: pseudo-wollastonite, Ran: rankinite, Tri: tridymite.
Fig. 2, Calculated FeOx-CaMgSi2O6 (diopside) section in air.
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Fig. 3. Calculated Fe-O phase diagram[5].
Fig. 4. Calculated[6] and experimental[7] phase diagram of Cr-Fe-O in air.
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Fig. 5. Calculated[8] and experimental[9-16] phase diagram of Fe-Mn-O at 1000 oC.
Fig. 6. Calculated and experimental[17] isothermal section of Al2O3-Cr2O3-MgO at 1973 K and PO2=1.
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Fig. 7. Isothermal section of CaO-Cr2O3-Mn2O3 calculated at 1873 K in air.
Fig.8: Isothermal section of CaO-SiO2-YO1.5 at 1673 K.
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Fig. 9: Calculated and experimental[18-36] phase diagrams for CaO-ZrO2 and MgO-ZrO2.
Fig.10 Isothermal sections of CaO-MgO-ZrO2 calculated at 1573 and 1773 K with experimental data[37].
Acknowledgement
Professor Malin Selleby, Doctor Bengt Hallstedt and David Dilner are acknowledged for many valuable
discussions and important contributions.
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References
1. M. Hillert, B. Jansson, B. Sundman, J. Ågren, Metall. Trans. A 16A (1985) 261-266.
2. B. Sundman, Calphad 15 (1991) 109-119.
3. M. Hillert, J. Alloys Compd. 320 (2001) 161-176.
4. H. Mao, M. Hillert, M. Selleby, B. Sundman, J. Am. Ceram. Soc. 89 (2006) 298-308.
5. B. Sundman, J Phase Eq. 12 (1991), 127-140.
6. L. Kjellqvist, M. Selleby, B. Sundman, Calphad 32 (2008) 577-592.
7. A. Muan, S. Somiya, J. Am. Ceram. Soc. 43 (1960) 204-209.
8. L. Kjellqvist, M. Selleby, JPED 31 (2010) 113-134.
9. K. Schwerdtfeger, A. Muan, Trans. Met. Soc. AIME 239 (1967) 1114-1119.
10. P. Franke, R. Dieckmann, J. Phys. Chem. Solids 51 (1990) 49-57.
11. P.K. Foster, A.J.E. Welch, Trans. Faraday Soc. 52 (1956) 1636-1642.
12. K. Ono, T. Ueda, Y. Ozaki, A. Yamaguchi, J. Moriyama, J. Jpn. Inst. Metals 35 (1971) 757-763.
13. A. Duquesnoy, J. Couzin, P. Gode, C.R. Acad. Sc. Paris C 281 (1975) 107-109.
14. H. Falke, Doctoral Thesis, Universität Hannover, 1987.
15. A. Bergstein, P. Kleinert, Coll. Czech. Chem. Commun. 29 (1964) 2549-2551.
16. J.D. Tretjakov, Y.G. Saksonov, I.V. Gordeev, Izv. Akad. Nauk. SSSR, Neorg. Mater. 1 (1965) 413418.
17. C. Greskovich and V. Stubican, J. Phys. Chem. Solids 27 (1966) 1379-1384.
18. J. Hellman, V. Stubican, J. Am. Ceram. Soc. 66 (1963) 260-264.
19. P. Duran, P. Recio, J. Rodriquez, J. Mater. Sci. 22 (1987) 4348-4356.
20. Yin and Argent, J. Ph. Equilib. 14 (1993) 439-450.
21. O. Ruff, F. Ebert, E. Stephan, Z. Anorg. Allg. Chem. 180 (1929) 215-224.
22. A. Cocco, Chim. Ind. (Milan) 41 (1959) 882-886.
23. T. Tien, E. Subbarao, J. Chem. Phys. 39 (1963) 1041-1047.
24. R. Garvie, J. Am. Ceram. Soc. 68 (1968) 533-536.
25. T. Noguchi, M. Mizuno, W. Conn, Sol. Energy 11 (1967) 145-152.
26. J. Traverse, M. Foex, High Temp.-High Pressures 1 (1969) 409-427.
27. D. Michel, Rev. Int. Hautes Temp. Refract. 8 (1973) 943.
28. V. Stubican, S. Ray, J. Am. Ceram. Soc. 60 (1977) 534-537.
29. C. Grain, J. Am. Ceram. Soc. 50 (1967) 288.
30. S. Sim, V. Stubican, J. Am. Ceram. Soc. 70 (1987) 521.
31. T. Noguchi, M. Mizuno, Bull. Chem. Soc. Jpn. 41 (1968) 1583.
32. V. Ebert, E. Cohn, Z. Anorg. Allg. Chem. 213 (1933) 321.
33. I. Hinz, A. Dietzel, Ber. Deut. Keram. Ges. 39 (1962) 530.
34. S. de Aza, C. Richmond, J. White, Trans. J. Br. Ceram. Solc. 73 (1974) 109.
35. N. Zhirnova, Zh. Prikl. Khim. 12 (1940) 1278.
36. D. Viechnicki, V. Stubican, J. Am. Ceram. Soc. 48 (1965) 292.
37. Yin and Argent, J. Ph. Equilib. 14 (1993) 588-600.
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List of all phases included in TCOX6
The elements in phase names are rearranged in the alphabetical order.
One can list phases and constituents in the Database module and the GES module. Supplementary
information has been included in the phase definitions. In order to show the information, it is
recommended to use “List-System” with the option of “Constituents” in the Database module.
AF
ALPHA_SPINEL
ANDALUSITE
ANORTHITE
APATITE
BCC_A2
C12A7
C13A6Z2
C1A1
C1A2
C1A6
C1A8M2
C2A14M2
C2F
C3A1
C3A2M1
C4WF4
C4WF8
CA1CR2O4_A
CA1CR2O4_B
CA2SIO4_ALPHA
CA2SIO4_ALPHA_PRIME
CA2ZRSI4O12
CA3Y2SI6O18
CA3Y2SI3O12
CA3CR2SI3O12
CA3ZRSI2O9
CA6ZR19O44
CACRSI4O10
CAF2
CAMN2O4
CAMO3
CAYALO4
CAYAL3O7
CAY2O4
CAY4O7
CAZR4O9
CAZRO3_C
CBCC_A12
CF
CF2
CLINO_PYROXENE
CORDIERITE
CORUNDUM
CRISTOBALITE
CUB_A13
CW3F
CWF
DIAMOND_FCC_A4
FCC_A1
FLUORITE
GAS
GRAPHITE
HALITE
HATRURITE
HCP_A3
IONIC_LIQ
KYANITE
LARNITE
LOWCLINO_PYROXENE
M2O3C
M2O3H
MELILITE
MERWINITE
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MN1O2
MN2YO5
MNYO3_HEX
MULLITE
NI6MNO8_TYPE
NIMNO3
OLIVINE
ORTHO_PYROXENE
PROTO_PYROXENE
PSEUDO_WOLLASTONITE
Q_ALMGZRO
QUARTZ
RANKINITE
RHODONITE
SAPPHIRINE
SILLIMANITE
SPESSARTITE
SPINEL
TRIDYMITE
WOLLASTONITE
Y2S2A_Y2SI2O7
Y2S2B_Y2SI2O7
Y2S2D_Y2SI2O7
Y2S2G_Y2SI2O7
Y2SIO5
YAG
YAM
YAP
ZIRCON
ZR3Y4O12
ZRO2_MONO
ZRO2_TETR
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List of models for all the phases included in TCOX6
AF, 2 subl 1:1
: AL2O3 : FE2O3
> This is Al2O3.Fe2O3. Prototype FeGaO3 (oP40, Pna21)
ALPHA_SPINEL, 4 subl 1:2:2:4
: MG+2,MN+2,MN+3,NI+2 :
: AL+3,CR+3,FE+3,MN+2,MN+3,VA :
: MN+2,VA :
: O-2 :
> This is Mn3O4 (rt) (tI28, I41/amd)
ANDALUSITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is a high-pressure phase (Al2O3.SiO2)
ANORTHITE, 4 subl 1:2:2:8
: CA+2 : AL+3 : SI+4 : O-2 :
> This is CaO.Al2O3.2SiO2
APATITE, 4 subl 4:6:6:2
: CA+2,MG+2,Y+3,VA : Y+3 : SIO4-4 : VA,O-2 :
> This is Ca2Y8(SiO4)6O2 and Mg2Y8(SiO4)6O2
BCC_A2, 2 subl 1:3
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
C12A7, 4 subl 6:6:1:16.5
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is 12CaO.7Al2O3 (oS100, Cmc21), not stable under anhydrous conditions.
C13A6Z2, 4 subl 13:12:2:35
: CA+2 : AL+3 : ZR+4 : O-2 :
> This is 13CaO.6Al2O3.2ZrO2
C1A1, 4 subl 3:5:1:12
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is CaO.Al2O3 (mP84, P121/c1) with solubility of Fe
C1A2, 4 subl 1:3:1:7
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is CaO.2Al2O3 (mS48, C12/c1) with solubility of Fe
C1A6, 3 subl 1:12:19
: CA+2 : AL+3,FE+3 : O-2 :
> This is CaO.6Al2O3 Prototype BaFe12O19 (hP66, P63/mmc) with solubility of Fe
C1A8M2, 3 subl 1:8:2
: CAO : AL2O3 : MGO :
> This is CaO.8Al2O3.2MgO
C2A14M2, 3 subl 2:14:2
: CAO : AL2O3 : MGO :
> This is 2CaO.14Al2O3.2MgO
C2F, 3 subl 2:2:5
: CA+2 : AL+3,FE+3 : O-2 :
> This is 2CaO.Fe2O3. Prototype Sr2Fe2O5 (oI44, Imma) with solubility of Al
C3A1, 3 subl 3:2:6
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: CA+2 : AL+3,FE+3 : O-2 :
> This is 3CaO.Al2O3 (cP264, Pa-3) with solubility of Fe
C3A2M1, 3 subl 3:2:1
: CAO : AL2O3 : MGO :
> This is 3CaO.2Al2O3.MgO (oP72, Pbcm or Pca21)
CA3Y2SI6O18, 4 subl 3:2:6:18
: CA+2 : Y+3 : SI+4: O-2 :
CA3Y2SI3O12, 4 subl 3:2:3:12
: CA+2 : Y+3 : SI+4: O-2 :
C4WF4, 4 subl 4:1:8:17
: CA+2 : FE+2 : FE+3 : O-2 :
> This is 4CaO.FeO.4Fe2O3
C4WF8, 4 subl 4:1:16:29
: CA+2 : FE+2 : FE+3 : O-2 :
> This is 4CaO.FeO.8Fe2O3
CA1CR2O4_A
: CA1CR2O4 :
> Prototype SrCr2O4 (oP28, Pmmn)
CA1CR2O4_B
: CA1CR2O4 :
> Prototype CaV2O4 (oP28, Pnma)
CA2SIO4_ALPHA, 3 subl 2:1:4
: CA+2,MG+2,MN+2 : SI+4 : O-2 :
> This is 2CaO.SiO2. Prototype Ca2[SiO4] (hP24, P63/mmc)
CA2SIO4_ALPHA_PRIME, 3 subl 2:1:4
: CA+2,FE+2,MG+2,MN+2 : SI+4 : O-2 :
> This is 2CaO.SiO2. Prototype Sr2[SiO4] (oP52, Pnma)
CA2ZRSI4O12
: CA2ZRSI4O12 :
> This is 2CaO.ZrO2.4SiO2
CA3CR2SI3O12, 4 subl 3:2:3:12
: CA+2 : CR+3 : SI+4 : O-2 :
> This is 3CaO.Cr2O3.3SiO2, Urarovite
CA3ZRSI2O9
: CA3ZRSI2O9 :
> This is 3CaO.ZrO2.2SiO2
CA6ZR19O44, 3 subl 6:19:44
: CA+2 : ZR+4 : O-2 :
> Space group hR*
CACRSI4O10, 4 subl 1:1:4:10
: CA+2 : CR+2 : SI+4 : O-2 :
> This is Gillespite
CAF2, 5 subl 1:1:2:3:10
: CA+2 : AL+3 : FE+3 : AL+3,FE+3 : O-2 :
> This is Al2O3.CaO.2Fe2O3
CAMN2O4, 3 subl 1:2:4
: CA+2 : MN+3 : O-2 :
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TCOX6
> Prototype CaMn2O4 (Pbcm)
CAMO3, 3 subl 1:1:3
: CA+2 : MN+4,ZR+4 : O-2 :
> This is CaMnO3 and low temp CaZrO3. Prototype GdFeO3 (oP20, Pnma)
CAY2O4, 3 subl 1:2:4
: CA+2 : Y+3 : O-2 :
> This is CaO.Y2O3
CAY4O7, 3 subl 1:4:7
: CA+2 : Y+3 : O-2 :
> This is CaO.2Y2O3
CAYALO4, 4 subl 1:1:1:4
: CA+2 : Y+3 : AL+3 : O-2 :
CAYAL3O7, 4 subl 1:1:3:7
: CA+2 : Y+3 : AL+3 : O-2 :
CAZR4O9, 3 subl 1:4:9
: CA+2 : ZR+4 : O-2 :
> Prototype CaZr4O9 (mS224, C12/c1)
CAZRO3_C, 3 subl 1:1:3
: CA+2 : ZR+4 : O-2 :
> Prototype CaTiO3. This is the high-temperature phase (cP5, Pm-3m)
CBCC_A12, 2 subl 1:1
: AL,CR,FE,MG,MN,NI,SI,ZR : C,VA :
> Prototype alpha-Mn (cI58, I-43m)
CF, 3 subl 1:2:4
: CA+2 : AL+3,FE+3 : O-2 :
> This is CaO.Fe2O3. Prototype CaV2O4 (oP28, Pnma) with solubility of Al
CF2, 3 subl 1:4:7
: CA+2 : FE+3 : O-2 :
> This is CaO.2Fe2O3
CLINO_PYROXENE, 4 subl 1:1:2:6
: CA+2,FE+2,MG+2,NI+2 : FE+2,MG+2,NI+2 : SI+4 : O-2 :
> clinoenstatite, diopside,niopside, pigeonite, hedenbergite & clinoferrosilite
CORDIERITE, 4 subl 4:2:5:18
: AL+3 : FE+2,MG+2,MN+2 : SI+4 : O-2 :
> This is 2Al2O3.2MgO.5SiO2 and 2Al2O3.2FeO.5SiO2
CORUNDUM, 3 subl 2:1:3
: AL+3,CR+2,CR+3,FE+2,FE+3,MN+3 :
: CR+3,FE+3,NI+2,VA :
: O-2 :
> This is Al2O3, Cr2O3 and Fe2O3 (hR30, R-3c)
CRISTOBALITE
: SIO2 :
> Prototype SiO2 (cF24, Fd3m)
CUB_A13, 2 subl 1:1
: AL,CR,FE,MG,MN,NI,SI,ZR : C,VA :
> Prototype beta-Mn (cP20, P4_132)
CW3F, 4 subl 1:3:2:7
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TCOX6
: CA+2 : FE+2 : FE+3 : O-2 :
> This is CaO.3FeO.Fe2O3 (oS52, Cmcm)
CWF, 4 subl 1:1:2:5
: CA+2 : FE+2 : FE+3 : O-2 :
> This is CaO.FeO.Fe2O3 (oS36, Cmcm)
DIAMOND_FCC_A4, 2 subl 1:1
: AL,C,SI : O,VA :
> Silicon (cF8, Fd-3m)
FCC_A1, 2 subl 1:1
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
FLUORITE, 2 subl 2:4
: AL+3,CA+2,CR+3,FE+2,MG+2,MN+2,MN+3, NI+2,Y+3,ZR,ZR+4 :
: O-2,VA :
> Prototype CaF2 (cF12, Fm-3m)
GAS
: AL,AL1C1,AL1C2,AL1O1,AL1O2,AL2,AL2C2,AL2O1,AL2O2,AL2O3,C,C1O1,C1O2,C1SI1,C1SI2,C1SI3,
C1SI4,C2,C2O1,C2SI1,C2SI2,C2SI3,C3,C3O2,C4,C4NI1O4,C5,C5FE1O5,C60,CA,CA1O1,CA2,CR,CR1O1,
CR1O2,CR1O3,CR2,CR2O1,CR2O2,CR2O3,FE,FE1O1,FE1O2,FE2,MG,MG1O1,MG2,MN,MN1O1,
MN1O2,NI,NI1O1,NI2,O1SI1,O1Y1,O1Y2,O1ZR1,O2,O2SI1,O2SI2,O2Y1,O2Y2,O2ZR1,O3,SI,SI2,SI3,Y,
ZR,ZR2 :
GRAPHITE
:C:
> Graphite (hP4, P63/mmc)
HALITE, 2 subl 1:1
: AL+3,CA+2,CR+3,FE+2,FE+3,MG+2,MN+2, MN+3,NI+2, NI+3,Y+3,ZR+4,VA :
: O-2 :
> This is CaO, FeO, MgO, MnO and NiO (cI2, Im-3m)
HATRURITE, 3 subl 3:1:5
: CA+2 : SI+4 : O-2 :
> This is 3CaO.SiO2 (hR81, R3m)
HCP_A3, 2 subl 1:0.5
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
IONIC_LIQ, 2 subl P:Q
: AL+3,CA+2,CR+2,FE+2,MG+2,MN+2,NI+2,SI+4,Y+3,ZR+4 :
: ALO2-1,O-2,SIO4-4,VA,C C3S2Z_1/6,,CRO3/2,FEO3/2, M3S2Z_1/6,MNO3/2,SIO2 :
> Ionic liquid mixture, modelled by the ionic two-sublattice model
KYANITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is Al2O3.SiO2 (oP32, Pnma)
LARNITE, 3 subl 2:1:4
: CA+2 : SI+4 : O-2 :
> This is 2CaO.SiO2 (metastable at 1 atm)
LOWCLINO_PYROXENE, 4 subl 1:1:2:6
: CA+2,MG+2 : MG+2 : SI+4 : O-2 :
> This is low-clinoenstatite and low-clinodiopside
M2O3C, 3 subl 2:3:1
: AL+3,CA+2,CR+3,FE+3,MG+2,MN+3,NI+2,Y,Y+3,ZR+4 :
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TCOX6
: O-2,VA :
: O-2,VA :
> Prototype Mn2O3 (cI80, Ia-3). This is also cubic Y2O3
M2O3H, 3 subl 2:3:1
: CA+2,MG+2,MN+3,Y,Y+3,ZR+4 :
: O-2,VA :
: O-2,VA :
> Prototype H-La2O3 (hP10, P6_3/mmc). This is hexagonal Y2O3
MELILITE, 5 subl 2:1:1:1:5
: CA+2 : AL+3,MG+2 : AL+3,SI+4 : O-2 :
> This is 2CaO.Al2O3.SiO2, akermanite[2CaO.MgO.2SiO2] & gehlenite
MERWINITE, 4 subl 3:1:2:8
: CA+2 : MG+2 : SI+4 : O-2 :
> This is 3CaO.MgO.2SiO2
MN1O2, 2 subl 1:2
: MN : O :
> This is MnO2 (Pyrolusite). Prototype TiO2 (tP6, P4_2/mnm)
MN2YO5, 4 subl 1:1:1:5
: Y+3 : MN+3 : MN+4 : O-2 :
> Prototype DyMn2O5 (oP32, Pbam; possibly hexagonal at high T)
MNYO3_HEX, 3 subl 1:1:3
: Y+3 : MN+3 : O-2 :
> Prototype LuMnO3 (hP30, P6_3cm)
MULLITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : AL+3,SI+4 : O-2,VA :
> Prototype Al(Al0.7Si0.3)2O4.8 (oP24, Pbam)
NI6MNO8_TYPE, 3 subl 6:1:8
: MG+2,NI+2 : MN+4 : O-2 :
> This is Ni6MnO8 and Mg6MnO8, with an ordered NaCl-type structure
NIMNO3, 2 subl 2:3
: MN+3,MN+4,NI+2 : O-2 :
> Ilmenite structure
OLIVINE, 4 subl 1:1:1:4
: CA+2,FE+2,MG+2,MN+2,NI+2 :
: CA+2,FE+2,MG+2,MN+2,NI+2 :
: SI+4 :
: O-2 :
> This is 2CaO.SiO2, forsterite, monticellite[CaO.MgO.SiO2], fayalite, Ni2SiO4 & tephroite[Mn2SiO4]
ORTHO_PYROXENE, 4 subl 1:1:2:6
: CA+2,FE+2,MG+2 :FE+2, MG+2 : SI+4 : O-2 :
> This is enstatite and orthodiopside
PROTO_PYROXENE, 3 subl 1:1:3
: CA+2,FE+2,MG+2,NI+2 : SI+4 : O-2 :
> This is protodiopside
PSEUDO_WOLLASTONITE, 3 subl 1:1:3
: CA+2 : SI+4 : O-2 :
> This is CaO.SiO2 (mS120, C12/c1)
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TCOX6
Q_ALMGZRO, 4 subl 4.68:2.64:1.68:12
: MG+2 : AL+3 : ZR+4 : O-2 :
QUARTZ
: SIO2 :
> Prototype SiO2 (hP9, P3121 (rt) P6222 (ht))
RANKINITE, 3 subl 3:2:7
: CA+2 : SI+4 :O-2 :
> This is 3CaO.2SiO2 (mP48, P121/c1)
RHODONITE, 3 subl 1:1:3
: CA+2,MN+2 : SI+4 : O-2 :
> This is MnO.SiO2 (aP50, P-1)
SAPPHIRINE
: AL18MG7O40SI3 :
> This is 9Al2O3.7MgO.3SiO2
SILLIMANITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is a high-pressure phase (Al2O3.SiO2)
SPESSARTITE, 4 subl 3:2:3:12
: MN+2 : AL+3 : SI+4 : O-2 :
> This is Mn3Al2Si3O12
SPINEL, 4 subl 1:2:2:4
: AL+3,CR+2,CR+3,FE+2,FE+3,MG+2,MN+2,NI+2 :
: AL+3,CA+2,CR+3,FE+2,FE+3,MG+2,MN+2,MN+3,MN+4,NI+2,VA :
: CR+2,FE+2,MG+2,MN+2,VA :
: O-2 :
> This is MgAl2O4, Fe3O4, Mn3O4 (ht) and many more (cF56, Fd-3m)
TRIDYMITE
: SIO2 :
> Prototype SiO2 (hP12, P63/mmc)
WOLLASTONITE, 3 subl 1:1:3
: CA+2,FE+2,MG+2,MN+2 : SI+4 : O-2 :
> This is CaO.SiO2 (aP30, P-1)
Y2S2A_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Sc2Si2O7 (mS22, C12/m1)
Y2S2B_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype La4Ge3[GeO4]O10 (aP44, P-1)
Y2S2D_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Y2Si2O7 (oP44, Pnma)
Y2S2G_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Y2Si2O7-b (mP22, P121/c!)
Y2SIO5, 4 subl 1:1:1:1
: Y+3 : Y+3 : SIO4-4 : O-2 :
> This is Y2O3.SiO2 (mS64, C12/c1)
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TCOX6
YAG, 3 subl 5:3:12
: AL+3,CR+3,FE+3 : Y+3 : O-2 :
> This is Y3Al5O12 and Y3Fe5O12 (cI160, Ia-3d)
YAM, 4 subl 2:4:1:9
: AL+3,SI+4 : CA+2,Y+3 : O-2,VA : O-2 :
> This is Y4Al2O9 (mP60, P121/c1) and Ca2Y2Si2O9 (Cuspidine)
YAP, 3 subl 1:1:3
: AL+3,CR+3,FE+3 : CA+2,Y+3 : O-2 :
> This is YAlO3, YCrO3 and YFeO3 (oP20, Pnma)
ZIRCON, 3 subl 1:1:4
: SI+4 : ZR+4 : O-2 :
> This is ZrSiO4 (tI24, I41/amd)
ZR3Y4O12, 3 subl 3:4:12
: ZR+4 : Y+3 : O-2 :
> Prototype Y6UO12 (hR57, R-3)
ZRO2_MONO, 2 subl 2:4
: AL+3,CA+2,CR+3,Y+3,ZR+4 : O-2,VA :
> Prototype ZrO2-m (mP12, P2_1/c, baddeleyite)
ZRO2_TETR, 2 subl 2:4
: AL+3,CA+2,CR+3,FE+2,MG+2,MN+2,MN+3,NI+2,Y+3,ZR+4 : O-2,VA :
> Prototype HgI2 (tP6, P4_2/nmc)
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