Final Magnetic Moment1.234 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-0.435 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density17.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPt3 |
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*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.001 | 80.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 138.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.002 | 196.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.002 | 61.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 106.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.007 | 77.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.008 | 61.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.008 | 87.1 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.008 | 106.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.010 | 186.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.019 | 77.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.021 | 138.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.022 | 196.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.024 | 77.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.024 | 174.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.036 | 106.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.037 | 87.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.050 | 30.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.055 | 174.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.056 | 77.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.060 | 87.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.060 | 77.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.062 | 138.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.073 | 26.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.075 | 61.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.076 | 77.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.100 | 26.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.101 | 26.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.116 | 53.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.124 | 277.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.132 | 106.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.136 | 152.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.147 | 61.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.148 | 106.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.149 | 43.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.175 | 231.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.193 | 30.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.201 | 43.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.202 | 43.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.209 | 217.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.213 | 152.5 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.214 | 213.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.220 | 186.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.224 | 283.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.225 | 26.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.228 | 138.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.245 | 152.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.248 | 53.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.256 | 196.1 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.261 | 239.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
350 | 187 | 187 | 0 | 0 | 0 |
187 | 350 | 187 | 0 | 0 | 0 |
187 | 187 | 350 | 0 | 0 | 0 |
0 | 0 | 0 | 135 | 0 | 0 |
0 | 0 | 0 | 0 | 135 | 0 |
0 | 0 | 0 | 0 | 0 | 135 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 4.6 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7.4 |
Shear Modulus GV113 GPa |
Bulk Modulus KV241 GPa |
Shear Modulus GR107 GPa |
Bulk Modulus KR241 GPa |
Shear Modulus GVRH110 GPa |
Bulk Modulus KVRH241 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
NpSn3 (mp-881) | 0.0000 | 0.000 | 2 |
Mn3Ge (mp-20139) | 0.0000 | 0.108 | 2 |
Hg3Pd (mp-974617) | 0.0000 | 0.144 | 2 |
Fe3Pt (mp-1066232) | 0.0000 | 0.378 | 2 |
HfMg3 (mp-1094958) | 0.0000 | 0.159 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pt |
Final Energy/Atom-7.2588 eV |
Corrected Energy-29.0353 eV
-29.0353 eV = -29.0353 eV (uncorrected energy)
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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)