Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.416 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. |
Density13.86 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 107.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 107.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 311.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 249.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.002 | 62.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.003 | 88.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.003 | 107.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.007 | 107.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.009 | 311.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.012 | 62.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.014 | 249.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.020 | 107.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.024 | 311.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.026 | 311.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.037 | 264.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.043 | 249.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.043 | 62.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.045 | 311.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.045 | 88.1 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.046 | 107.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.056 | 88.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.070 | 264.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.077 | 311.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.090 | 249.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.094 | 62.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.100 | 311.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.111 | 107.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.128 | 186.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.133 | 88.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.139 | 311.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.141 | 311.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.151 | 176.1 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.174 | 311.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.174 | 311.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.180 | 88.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.182 | 176.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.191 | 62.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.196 | 311.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.198 | 186.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.211 | 62.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.213 | 311.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.218 | 249.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.221 | 311.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.223 | 311.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.229 | 264.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.236 | 176.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.243 | 264.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.243 | 311.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.260 | 88.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.260 | 264.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 87 | 87 | 0 | 0 | 0 |
87 | 123 | 87 | 0 | 0 | 0 |
87 | 87 | 123 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.3 | -8 | -8 | 0 | 0 | 0 |
-8 | 19.3 | -8 | 0 | 0 | 0 |
-8 | -8 | 19.3 | 0 | 0 | 0 |
0 | 0 | 0 | 28.9 | 0 | 0 |
0 | 0 | 0 | 0 | 28.9 | 0 |
0 | 0 | 0 | 0 | 0 | 28.9 |
Shear Modulus GV28 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be5Pd (mp-650) | 0.0018 | 0.000 | 2 |
Be2Cu (mp-2031) | 0.0057 | 0.000 | 2 |
Be5Au (mp-1220) | 0.0024 | 0.000 | 2 |
BiAu2 (mp-570113) | 0.0057 | 0.000 | 2 |
ThRu2 (mp-574438) | 0.0057 | 0.037 | 2 |
UNi4Sn (mp-22197) | 0.0008 | 0.034 | 3 |
TbInCu4 (mp-22229) | 0.0005 | 0.000 | 3 |
ScInCu4 (mp-13240) | 0.0011 | 0.000 | 3 |
LuNi4Sn (mp-568552) | 0.0010 | 0.000 | 3 |
LuInCo4 (mp-1025033) | 0.0003 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Au |
Final Energy/Atom-3.4777 eV |
Corrected Energy-20.8662 eV
-20.8662 eV = -20.8662 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)