Final Magnetic Moment0.004 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-0.712 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. |
Density8.82 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 MauguinF43m [216] |
HallF 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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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] |
---|---|---|---|---|
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.000 | 209.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 171.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.000 | 209.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 342.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.004 | 161.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.009 | 323.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.012 | 171.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.012 | 209.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.017 | 209.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.020 | 279.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.020 | 80.8 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.024 | 282.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.024 | 282.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.027 | 171.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.032 | 202.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.034 | 342.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.034 | 323.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.035 | 70.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.036 | 209.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.036 | 228.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.037 | 323.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.041 | 279.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.049 | 282.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.052 | 80.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.052 | 323.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.054 | 161.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.055 | 228.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.056 | 279.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.060 | 80.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.065 | 161.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.068 | 279.9 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.068 | 209.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.074 | 279.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.089 | 228.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.090 | 323.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.093 | 323.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.101 | 228.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.101 | 40.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.104 | 57.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.105 | 70.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.113 | 171.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.113 | 70.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.114 | 209.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.115 | 342.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.117 | 342.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.119 | 228.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.121 | 171.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.122 | 209.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.125 | 279.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.141 | 242.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 69 | 69 | 0 | 0 | 0 |
69 | 128 | 69 | 0 | 0 | 0 |
69 | 69 | 128 | 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) |
|||||
---|---|---|---|---|---|
12.5 | -4.4 | -4.4 | 0 | 0 | 0 |
-4.4 | 12.5 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 12.5 | 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 GV35 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbFeSb (mp-9437) | 0.0000 | 0.000 | 3 |
TaSbRu (mp-31454) | 0.0000 | 0.000 | 3 |
MnSbAu (mp-5944) | 0.0000 | 0.115 | 3 |
CdSbAu (mp-16246) | 0.0000 | 0.011 | 3 |
GdSbPt (mp-11839) | 0.0000 | 0.000 | 3 |
K2Se (mp-8426) | 0.0000 | 0.000 | 2 |
In2Au (mp-22154) | 0.0000 | 0.000 | 2 |
CeO2 (mp-20194) | 0.0000 | 0.000 | 2 |
PaO2 (mp-2364) | 0.0000 | 0.000 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sb Pt |
Final Energy/Atom-4.6440 eV |
Corrected Energy-13.9321 eV
Uncorrected energy = -13.9321 eV
Corrected energy = -13.9321 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)