Final Magnetic Moment1.019 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-0.414 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. |
Density7.80 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 38.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.000 | 54.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.000 | 66.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 308.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.002 | 267.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.003 | 38.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.003 | 54.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.003 | 66.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.005 | 308.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.011 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.011 | 66.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.011 | 154.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.015 | 38.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.016 | 54.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.016 | 66.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.027 | 38.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.027 | 163.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.028 | 54.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.034 | 200.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.035 | 54.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.036 | 66.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.036 | 347.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.037 | 200.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.038 | 308.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.038 | 308.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.041 | 270.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.044 | 115.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.049 | 66.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.050 | 200.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.050 | 218.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.052 | 163.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.055 | 308.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.055 | 308.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.058 | 38.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.060 | 154.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.061 | 54.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.061 | 193.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.062 | 66.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.063 | 218.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.064 | 267.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.073 | 38.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.073 | 308.8 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.073 | 272.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.076 | 54.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.077 | 66.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.089 | 193.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.106 | 347.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.124 | 193.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.126 | 193.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.129 | 347.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
214 | 97 | 97 | 0 | 0 | 0 |
97 | 214 | 97 | 0 | 0 | 0 |
97 | 97 | 214 | 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) |
|||||
---|---|---|---|---|---|
6.5 | -2 | -2 | 0 | 0 | 0 |
-2 | 6.5 | -2 | 0 | 0 | 0 |
-2 | -2 | 6.5 | 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 GV76 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiGaCo2 (mp-20145) | 0.0000 | 0.000 | 3 |
CeCd2Ag (mp-31173) | 0.0000 | 0.042 | 3 |
AlVCo2 (mp-4955) | 0.0000 | 0.000 | 3 |
MnAlPd2 (mp-10891) | 0.0000 | 0.030 | 3 |
ScInNi2 (mp-21301) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Co Sn_d |
Final Energy/Atom-6.5494 eV |
Corrected Energy-26.1974 eV
Uncorrected energy = -26.1974 eV
Corrected energy = -26.1974 eV
|
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)