Final Magnetic Moment0.002 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-0.545 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. |
Density5.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 280.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 51.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 36.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 144.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.001 | 153.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.003 | 162.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.005 | 124.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.005 | 124.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.005 | 280.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.007 | 93.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.016 | 72.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.018 | 280.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.019 | 31.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.019 | 25.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.020 | 18.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.021 | 216.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.032 | 178.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.033 | 270.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.055 | 229.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.057 | 162.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.058 | 343.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.061 | 93.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.062 | 126.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.075 | 51.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.075 | 72.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.076 | 124.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.077 | 102.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.078 | 343.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.080 | 280.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.080 | 72.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.109 | 229.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.116 | 342.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.133 | 218.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.148 | 144.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.152 | 234.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.157 | 204.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.164 | 144.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.171 | 281.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.172 | 198.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.174 | 162.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.184 | 204.0 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.211 | 162.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.214 | 178.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.215 | 51.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.218 | 306.5 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.222 | 218.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.222 | 162.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.224 | 36.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.228 | 156.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.237 | 126.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
292 | 71 | 71 | 0 | 0 | 0 |
71 | 292 | 71 | 0 | 0 | 0 |
71 | 71 | 292 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 3.8 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 12.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.4 | 0 |
0 | 0 | 0 | 0 | 0 | 12.4 |
Shear Modulus GV93 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH92 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3TlC (mp-7159) | 0.0000 | 0.000 | 3 |
EuBPd3 (mp-20040) | 0.0000 | 0.053 | 3 |
Pt3PbC (mp-20097) | 0.0000 | 0.483 | 3 |
PrBRh3 (mp-5200) | 0.0000 | 0.000 | 3 |
PrBPd3 (mp-2976) | 0.0000 | 0.109 | 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 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.386 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 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: Ti_pv In_d C |
Final Energy/Atom-7.6777 eV |
Corrected Energy-38.3886 eV
-38.3886 eV = -38.3886 eV (uncorrected energy)
|
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)