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-0.345 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. |
Density8.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.527 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.001 | 152.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.002 | 152.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.002 | 88.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.008 | 124.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.009 | 88.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.010 | 152.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.011 | 152.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.013 | 264.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.017 | 124.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.018 | 88.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.026 | 176.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.074 | 249.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.083 | 152.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.098 | 124.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.142 | 152.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.149 | 249.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.203 | 88.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.225 | 88.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.226 | 124.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.243 | 152.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.247 | 124.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.258 | 152.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.262 | 124.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.262 | 249.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.307 | 264.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.370 | 88.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.432 | 176.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.453 | 249.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.493 | 249.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.503 | 124.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.510 | 249.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.526 | 88.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.611 | 249.6 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.633 | 264.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.681 | 124.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.845 | 124.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.878 | 152.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.892 | 124.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 1.276 | 264.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 1.352 | 264.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 1.657 | 264.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 1.679 | 249.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 2.360 | 249.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 2.539 | 264.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 2.681 | 264.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 50 | 50 | 0 | 0 | 0 |
50 | 196 | 50 | 0 | 0 | 0 |
50 | 50 | 196 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 5.7 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 19.2 | 0 | 0 |
0 | 0 | 0 | 0 | 19.2 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV60 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.25 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -5.651 | 25.935 | 5.465 | 7.692 | |||
pack_evans_james | -5.651 | 25.937 | 0.605 | 3.900 | |||
vinet | -5.653 | 25.913 | 5.591 | 5.997 | |||
tait | -5.652 | 25.915 | 0.612 | 6.063 | |||
birch_euler | -5.652 | 25.928 | 0.687 | 0.930 | |||
pourier_tarantola | -5.656 | 25.902 | 0.107 | 2.969 | |||
birch_lagrange | -5.665 | 25.922 | 0.403 | 6.500 | |||
murnaghan | -5.649 | 25.969 | 0.589 | 3.737 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.2834 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.3215 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3218 | 0.000 | 3 |
Co2(SnSe)3 (mp-570152) | 0.2988 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.1908 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.5485 | 0.185 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.5412 | 0.016 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5354 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5178 | 0.672 | 4 |
Mn2FeWO6 (mp-1078277) | 0.5304 | 0.115 | 4 |
FeSb3 (mp-971669) | 0.2713 | 0.000 | 2 |
CoP3 (mp-1944) | 0.2717 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.0236 | 0.000 | 2 |
CoSb3 (mp-1317) | 0.2149 | 0.000 | 2 |
CoAs3 (mp-452) | 0.0602 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5599 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6364 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6739 | 0.198 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6518 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6157 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Ir |
Final Energy/Atom-5.6516 eV |
Corrected Energy-90.4254 eV
-90.4254 eV = -90.4254 eV (uncorrected energy)
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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)