Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.479 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.089 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 1 1> | <1 1 1> | 0.000 | 287.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.000 | 164.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.001 | 287.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.002 | 164.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.006 | 100.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.019 | 302.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.023 | 164.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.027 | 164.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.032 | 213.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.033 | 189.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.034 | 213.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.044 | 118.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.045 | 189.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.048 | 118.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.054 | 118.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.061 | 355.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.068 | 100.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.069 | 213.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.082 | 201.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.084 | 94.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.084 | 123.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.085 | 123.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.086 | 213.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.099 | 189.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.101 | 302.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.102 | 123.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.114 | 201.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.115 | 328.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.116 | 100.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.130 | 284.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.130 | 284.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.134 | 287.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.136 | 302.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.137 | 189.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.139 | 284.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.149 | 123.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.157 | 287.6 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.169 | 287.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.172 | 213.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.187 | 134.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.198 | 268.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.205 | 268.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.208 | 134.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.211 | 268.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.212 | 189.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.214 | 213.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.225 | 213.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.236 | 123.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.239 | 100.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.245 | 268.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 31 | 31 | 0 | 0 | 0 |
31 | 176 | 31 | 0 | 0 | 0 |
31 | 31 | 176 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 6 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Shear Modulus GV64 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeGaO3 (mp-984722) | 0.0000 | 1.083 | 3 |
VHgO3 (mp-1016938) | 0.0000 | 0.288 | 3 |
CdOsO3 (mp-1016882) | 0.0000 | 0.360 | 3 |
CaIrO3 (mp-1016872) | 0.0000 | 0.307 | 3 |
NaTaO3 (mp-4170) | 0.0000 | 0.015 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.386 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.371 | 2 |
Ba3As2 (mp-1013560) | 0.0000 | 0.414 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ga_d C |
Final Energy/Atom-6.8094 eV |
Corrected Energy-34.0471 eV
-34.0471 eV = -34.0471 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)