Final Magnetic Moment0.001 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-0.354 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. |
Density17.44 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*
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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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.000 | 199.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.004 | 69.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.004 | 85.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.005 | 113.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.008 | 186.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.008 | 199.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.011 | 32.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.011 | 46.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.016 | 199.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.017 | 186.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.025 | 82.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.028 | 255.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.033 | 65.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.039 | 32.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.040 | 46.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.045 | 255.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.050 | 199.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.050 | 113.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.051 | 113.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.055 | 312.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.058 | 162.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.058 | 312.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.061 | 232.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.062 | 213.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.065 | 16.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.067 | 23.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.067 | 255.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.068 | 28.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.068 | 199.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.076 | 255.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.078 | 113.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.082 | 131.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.086 | 199.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.088 | 186.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.088 | 232.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.102 | 98.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.105 | 46.5 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.109 | 302.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.112 | 255.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.115 | 328.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.118 | 246.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.120 | 32.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.122 | 28.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.123 | 147.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.124 | 209.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.124 | 28.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.125 | 46.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.135 | 147.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.145 | 199.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.152 | 16.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
267 | 173 | 173 | 0 | 0 | 0 |
173 | 267 | 173 | 0 | 0 | 0 |
173 | 173 | 267 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -3 | -3 | 0 | 0 | 0 |
-3 | 7.6 | -3 | 0 | 0 | 0 |
-3 | -3 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV66 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1122 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0487 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0007 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0406 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0151 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2152 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3605 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4017 | 0.193 | 4 |
PrHo3 (mp-982065) | 0.0001 | 0.029 | 2 |
Sm3Th (mp-978939) | 0.0001 | 0.069 | 2 |
InPd3 (mp-31337) | 0.0001 | 0.024 | 2 |
Zr3Cu (mp-580287) | 0.0003 | 0.132 | 2 |
MgZr (mp-1094974) | 0.0003 | 0.087 | 2 |
P (mp-674158) | 0.0007 | 3.518 | 1 |
Xe (mp-611517) | 0.0007 | 0.006 | 1 |
Eu (mp-623532) | 0.0007 | 0.035 | 1 |
He (mp-614456) | 0.0007 | 0.008 | 1 |
Au (mp-81) | 0.0007 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Pt |
Final Energy/Atom-5.5955 eV |
Corrected Energy-22.3818 eV
-22.3818 eV = -22.3818 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)