Final Magnetic Moment0.000 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-1.090 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. |
Density7.59 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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.000 | 220.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 155.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.000 | 194.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 330.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.001 | 202.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.002 | 220.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.004 | 202.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.008 | 350.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.008 | 311.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.016 | 350.5 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.018 | 67.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.018 | 55.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.018 | 38.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.024 | 155.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.024 | 269.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.024 | 220.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.025 | 155.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.025 | 67.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.025 | 67.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.043 | 67.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.044 | 55.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.044 | 38.9 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.045 | 275.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.049 | 67.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.049 | 55.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.064 | 202.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.065 | 269.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.068 | 272.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.071 | 311.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.071 | 67.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.072 | 55.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.073 | 38.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.079 | 165.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.079 | 116.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.081 | 311.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.083 | 269.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.086 | 275.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.095 | 330.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.121 | 311.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.124 | 311.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.125 | 311.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.127 | 220.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.135 | 269.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.138 | 269.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.146 | 155.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.166 | 67.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.167 | 55.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.170 | 38.9 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.185 | 165.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.189 | 165.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
284 | 103 | 103 | 0 | 0 | 0 |
103 | 284 | 103 | 0 | 0 | 0 |
103 | 103 | 284 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 4.4 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV84 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR84 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2TlHg (mp-973572) | 0.0000 | 0.001 | 3 |
YErHg2 (mp-979934) | 0.0000 | 0.007 | 3 |
LuZnPd2 (mp-865563) | 0.0000 | 0.000 | 3 |
YMgAu2 (mp-866171) | 0.0000 | 0.000 | 3 |
CaSmRh2 (mp-866280) | 0.0000 | 0.005 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.978 | 2 |
Sb3Mo (mp-973203) | 0.0000 | 0.603 | 2 |
Rb3Os (mp-974843) | 0.0000 | 1.409 | 2 |
RePb3 (mp-974611) | 0.0000 | 1.027 | 2 |
Li3Tc (mp-976334) | 0.0000 | 0.614 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al Rh_pv |
Final Energy/Atom-7.2916 eV |
Corrected Energy-29.1666 eV
-29.1666 eV = -29.1666 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)