Final Magnetic Moment2.551 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-0.251 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. |
Density17.54 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 61.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 138.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.000 | 195.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.000 | 106.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.001 | 79.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.006 | 76.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.010 | 174.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.018 | 76.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.020 | 61.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.020 | 87.0 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.020 | 106.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.023 | 186.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.032 | 76.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.034 | 174.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.038 | 138.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.040 | 195.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.040 | 138.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.042 | 76.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.043 | 87.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.047 | 76.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.048 | 61.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.057 | 106.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.057 | 87.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.063 | 26.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.064 | 26.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.073 | 30.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.086 | 76.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.100 | 26.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.101 | 152.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.141 | 30.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.146 | 43.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.147 | 53.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.153 | 276.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.160 | 186.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.164 | 26.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.164 | 213.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.166 | 106.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.171 | 138.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.182 | 61.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.182 | 152.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.183 | 106.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.184 | 43.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.187 | 152.3 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.189 | 282.8 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.198 | 239.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.200 | 230.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.210 | 43.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.212 | 217.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.232 | 53.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.247 | 30.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
332 | 180 | 180 | 0 | 0 | 0 |
180 | 332 | 180 | 0 | 0 | 0 |
180 | 180 | 332 | 0 | 0 | 0 |
0 | 0 | 0 | 115 | 0 | 0 |
0 | 0 | 0 | 0 | 115 | 0 |
0 | 0 | 0 | 0 | 0 | 115 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 4.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.7 | 0 |
0 | 0 | 0 | 0 | 0 | 8.7 |
Shear Modulus GV99 GPa |
Bulk Modulus KV231 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR231 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH231 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ge3Sb (mp-976111) | 0.0000 | 0.333 | 2 |
Ca3Zn (mp-1038879) | 0.0000 | 0.130 | 2 |
MnCo3 (mp-999563) | 0.0000 | 0.097 | 2 |
CaSn3 (mp-11290) | 0.0000 | 0.000 | 2 |
GdSn3 (mp-19919) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Mg (mp-1056702) | 0.0000 | 0.000 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Pt |
Final Energy/Atom-7.2170 eV |
Corrected Energy-28.8679 eV
-28.8679 eV = -28.8679 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)