Final Magnetic Moment0.003 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-0.969 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. |
Density15.89 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] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 153.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 217.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.002 | 206.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 72.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.002 | 88.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.002 | 217.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.003 | 206.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.005 | 136.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.007 | 88.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.012 | 88.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.012 | 153.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.013 | 217.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.015 | 273.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.021 | 153.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.022 | 217.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.025 | 153.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.032 | 265.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.033 | 153.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.034 | 307.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.034 | 217.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.039 | 206.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.042 | 72.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.060 | 153.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.060 | 290.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.063 | 217.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.075 | 206.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.081 | 168.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.087 | 153.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.089 | 217.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.094 | 153.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.105 | 289.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.106 | 325.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.107 | 153.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.108 | 221.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.112 | 96.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.112 | 217.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.124 | 153.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.124 | 136.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.124 | 85.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.126 | 273.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.136 | 168.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.145 | 136.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.147 | 217.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.157 | 324.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.158 | 217.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.164 | 217.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.166 | 168.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.166 | 153.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.169 | 204.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.172 | 265.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
241 | 137 | 137 | 0 | 0 | 0 |
137 | 241 | 137 | 0 | 0 | 0 |
137 | 137 | 241 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 87 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 7.1 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 11.5 |
Shear Modulus GV73 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.32 |
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 |
MgIn3 (mp-20566) | 0.0000 | 0.037 | 2 |
Mg3Bi (mp-1039073) | 0.0000 | 0.031 | 2 |
PrPt3 (mp-12598) | 0.0000 | 0.052 | 2 |
Pr3Ga (mp-11406) | 0.0000 | 0.059 | 2 |
NdIn3 (mp-21197) | 0.0000 | 0.000 | 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: Y_sv Pt |
Final Energy/Atom-7.1390 eV |
Corrected Energy-28.5558 eV
-28.5558 eV = -28.5558 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)