Final Magnetic Moment1.197 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.369 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. |
Density12.09 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
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] |
---|---|---|---|---|
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.000 | 200.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.000 | 246.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.007 | 246.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.017 | 236.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.021 | 236.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.021 | 189.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.034 | 331.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.035 | 331.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.040 | 200.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.063 | 189.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.079 | 189.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.080 | 200.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.082 | 246.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.083 | 236.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.091 | 236.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.129 | 94.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.132 | 200.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.145 | 133.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.169 | 189.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.173 | 164.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.177 | 200.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.178 | 246.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.251 | 267.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.275 | 267.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.284 | 189.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.300 | 200.8 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.302 | 267.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.319 | 142.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.330 | 200.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.347 | 189.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.349 | 267.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.377 | 164.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.388 | 331.3 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.393 | 267.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.394 | 236.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.395 | 236.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.397 | 142.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.435 | 189.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.444 | 142.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.459 | 284.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.460 | 164.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.469 | 236.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.473 | 200.8 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.473 | 246.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.493 | 284.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.499 | 236.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.503 | 142.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.505 | 200.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.508 | 267.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.513 | 284.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 111 | 111 | 0 | 0 | 0 |
111 | 247 | 111 | 0 | 0 | 0 |
111 | 111 | 247 | 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) |
|||||
---|---|---|---|---|---|
5.6 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 5.6 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.7 |
Shear Modulus GV74 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
NdSi2 (mp-7105) | 0.0000 | 0.312 | 2 |
DyMn2 (mp-2483) | 0.0000 | 0.144 | 2 |
SmFe2 (mp-1729) | 0.0000 | 0.022 | 2 |
YS2 (mp-16228) | 0.0000 | 1.564 | 2 |
NaAu2 (mp-1052) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Co |
Final Energy/Atom-8.4266 eV |
Corrected Energy-50.5597 eV
-50.5597 eV = -50.5597 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)