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-0.621 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. |
Density6.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.119 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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SubclassificationESFD†
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Crossing TypePoint
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.001 | 166.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 108.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.002 | 108.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.004 | 176.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.005 | 270.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.008 | 323.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.008 | 83.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.008 | 108.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 88.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.013 | 36.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.014 | 323.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.021 | 166.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.023 | 228.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.025 | 143.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.027 | 103.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.029 | 108.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.039 | 187.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.039 | 103.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.047 | 166.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.055 | 117.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.056 | 251.9 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.059 | 108.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.059 | 88.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.065 | 143.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.079 | 270.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.089 | 143.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.094 | 270.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.096 | 353.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.096 | 235.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.132 | 323.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.132 | 108.0 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.140 | 187.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.169 | 166.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.171 | 88.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.172 | 323.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.175 | 323.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.180 | 58.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.182 | 41.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.188 | 103.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.207 | 117.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.209 | 264.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 1> | 0.222 | 251.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.228 | 117.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.238 | 323.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.244 | 311.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.247 | 264.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.254 | 83.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.255 | 323.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.262 | 235.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.265 | 264.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 40 | 40 | 0 | 0 | 0 |
40 | 211 | 40 | 0 | 0 | 0 |
40 | 40 | 211 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 5 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV82 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni3GeC (mp-8370) | 0.0000 | 0.340 | 3 |
Sc3InN (mp-31055) | 0.0000 | 0.000 | 3 |
Co3SnC (mp-20679) | 0.0000 | 0.058 | 3 |
Sc3BPb (mp-10133) | 0.0000 | 0.000 | 3 |
Fe3PdN (mp-16334) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 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 | 0.247 | 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: Sc_sv Tl_d C |
Final Energy/Atom-6.7381 eV |
Corrected Energy-33.6907 eV
Uncorrected energy = -33.6907 eV
Corrected energy = -33.6907 eV
|
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)