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-0.208 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. |
Density6.85 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 MauguinP43m [215] |
HallP 4 2 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] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.001 | 151.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.008 | 131.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.013 | 151.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.049 | 214.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.049 | 151.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.052 | 107.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.053 | 75.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.060 | 151.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.065 | 107.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.066 | 75.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.066 | 302.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.087 | 214.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.095 | 151.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.095 | 107.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.102 | 151.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.104 | 302.9 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.106 | 131.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.107 | 107.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.107 | 75.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.175 | 302.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.185 | 302.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.232 | 107.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.233 | 75.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.233 | 107.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.236 | 302.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.246 | 302.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.282 | 107.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.284 | 75.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.337 | 151.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.353 | 107.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.355 | 262.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.355 | 75.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.403 | 227.1 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.414 | 262.3 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.423 | 227.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.439 | 302.9 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.452 | 262.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.457 | 227.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.466 | 214.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.470 | 227.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.477 | 302.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.744 | 151.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.773 | 214.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.779 | 302.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.846 | 302.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.881 | 131.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.884 | 107.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.889 | 75.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 1.058 | 151.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 1.104 | 107.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
226 | 81 | 81 | 0 | 0 | 0 |
81 | 226 | 81 | 0 | 0 | 0 |
81 | 81 | 226 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 5.5 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV70 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaInNi2 (mp-21207) | 0.7219 | 0.000 | 3 |
HoInCo2 (mp-1079173) | 0.7026 | 0.044 | 3 |
NdInNi2 (mp-1079595) | 0.6960 | 0.000 | 3 |
PrInNi2 (mp-1080775) | 0.7122 | 0.000 | 3 |
DyInCo2 (mp-1095190) | 0.7276 | 0.046 | 3 |
In4Cu9 (mp-683917) | 0.2656 | 0.023 | 2 |
In4Au9 (mp-680545) | 0.1845 | 0.019 | 2 |
In4Ag9 (mp-21975) | 0.1421 | 0.000 | 2 |
Zn11Rh2 (mp-13448) | 0.4482 | 0.000 | 2 |
Cd8Ag5 (mp-567857) | 0.4442 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv |
Final Energy/Atom-4.1985 eV |
Corrected Energy-218.3214 eV
-218.3214 eV = -218.3214 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)