Final Magnetic Moment1.000 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 / Atom0.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.333 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. |
Density1.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSi + K |
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 | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 292.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 219.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 292.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 252.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 219.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 292.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 292.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 206.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 206.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 103.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 206.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 292.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 103.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 126.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 126.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 219.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 73.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 103.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 146.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 103.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 146.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 252.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 206.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 292.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 292.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 219.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 206.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 292.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 292.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 292.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 219.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 292.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 219.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 146.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 292.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 126.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 11 | 11 | 0 | 0 | 0 |
11 | 18 | 11 | 0 | 0 | 0 |
11 | 11 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
114.1 | -44.7 | -44.7 | 0 | 0 | 0 |
-44.7 | 114.1 | -44.7 | 0 | 0 | 0 |
-44.7 | -44.7 | 114.1 | 0 | 0 | 0 |
0 | 0 | 0 | 149.6 | 0 | 0 |
0 | 0 | 0 | 0 | 149.6 | 0 |
0 | 0 | 0 | 0 | 0 | 149.6 |
Shear Modulus GV5 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy0.71 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSmCd2 (mp-864620) | 0.0000 | 0.000 | 3 |
Ca2AgPb (mp-864991) | 0.0000 | 0.000 | 3 |
Ac2ZnSi (mp-866289) | 0.0000 | 0.000 | 3 |
AlCuSe2 (mp-1067556) | 0.0000 | 0.780 | 3 |
MgSiP2 (mp-1017516) | 0.0000 | 0.699 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
SnTe3 (mp-978885) | 0.0000 | 0.325 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Ga (mp-998988) | 0.0000 | 0.129 | 2 |
FeNi3 (mp-1007854) | 0.0000 | 0.367 | 2 |
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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Si |
Final Energy/Atom-1.8883 eV |
Corrected Energy-7.5530 eV
-7.5530 eV = -7.5530 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)