Final Magnetic Moment0.026 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-1.942 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. |
Density6.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.562 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.000 | 196.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 196.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.000 | 196.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.000 | 227.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.002 | 196.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 196.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.006 | 196.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.009 | 227.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.021 | 196.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.021 | 160.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.027 | 113.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.027 | 196.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.028 | 160.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.029 | 227.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.035 | 227.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.047 | 160.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.050 | 160.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.092 | 113.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.102 | 160.8 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.108 | 196.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.109 | 160.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.125 | 227.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.128 | 196.9 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.134 | 196.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.134 | 160.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.143 | 160.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.169 | 196.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.170 | 160.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.171 | 160.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.179 | 113.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.206 | 113.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.221 | 113.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.232 | 160.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.248 | 227.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.344 | 160.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.344 | 227.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.371 | 227.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.421 | 227.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.439 | 227.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 22 | 22 | 0 | 0 | 0 |
22 | 109 | 22 | 0 | 0 | 0 |
22 | 22 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 9.8 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 25.4 | 0 | 0 |
0 | 0 | 0 | 0 | 25.4 | 0 |
0 | 0 | 0 | 0 | 0 | 25.4 |
Shear Modulus GV41 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi4(BO4)3 (mp-769052) | 0.5223 | 0.082 | 3 |
Si3(BiO3)4 (mp-23331) | 0.2537 | 0.000 | 3 |
CrPO4 (mp-31645) | 0.5378 | 0.178 | 3 |
GaBiO3 (mp-558285) | 0.5483 | 0.002 | 3 |
Na2MoO4 (mp-25068) | 0.5681 | 0.018 | 3 |
LiFePO4 (mp-763758) | 0.5495 | 0.065 | 4 |
LiNiPO4 (mp-765817) | 0.5097 | 0.072 | 4 |
CdGe(BiO3)2 (mp-555027) | 0.4977 | 0.000 | 4 |
CdGe(BiO3)2 (mp-554740) | 0.5618 | 0.000 | 4 |
LiCoPO4 (mp-761732) | 0.5708 | 0.070 | 4 |
FeCu4Re14(Mo3S20)2 (mp-682554) | 0.7415 | 0.047 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Bi O |
Final Energy/Atom-6.1706 eV |
Corrected Energy-250.9711 eV
Uncorrected energy = -234.4831 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -250.9711 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)