Final Magnetic Moment0.989 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-0.023 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. |
Density7.24 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
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] |
---|---|---|---|---|
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.059 | 238.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.065 | 168.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.083 | 84.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.163 | 168.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.266 | 252.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.273 | 119.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.275 | 168.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.359 | 168.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.376 | 252.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.402 | 119.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.436 | 84.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.447 | 252.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.447 | 238.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.567 | 119.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.606 | 119.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.657 | 84.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.758 | 252.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.775 | 252.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.934 | 252.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.950 | 252.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 1.053 | 119.1 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 1.247 | 252.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 1.351 | 119.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 1.434 | 119.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 1.466 | 84.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 1.556 | 84.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 38 | 38 | 0 | 0 | 0 |
38 | 170 | 38 | 0 | 0 | 0 |
38 | 38 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 6.4 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 29.6 | 0 |
0 | 0 | 0 | 0 | 0 | 29.6 |
Shear Modulus GV47 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn3Te3Ir2 (mp-5142) | 0.2750 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.2730 | 0.000 | 3 |
Co2(SnTe)3 (mp-866481) | 0.2933 | 0.000 | 3 |
Co2(SnSe)3 (mp-570152) | 0.2002 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3249 | 0.000 | 3 |
Li2SnTeO6 (mp-8673) | 0.4840 | 0.000 | 4 |
Ca2SnWO6 (mvc-5966) | 0.5208 | 0.074 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.5262 | 0.038 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.5121 | 0.016 | 4 |
Mn2FeWO6 (mp-1078277) | 0.4934 | 0.115 | 4 |
CoTe2 (mp-9945) | 0.5145 | 0.020 | 2 |
Sb3Ir (mp-1239) | 0.2713 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.2613 | 0.000 | 2 |
CoSb3 (mp-1317) | 0.0680 | 0.000 | 2 |
CoAs3 (mp-452) | 0.3272 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5316 | 0.083 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.6195 | 0.001 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.5905 | 0.057 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6089 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5831 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sb |
Final Energy/Atom-5.2373 eV |
Corrected Energy-86.1003 eV
Uncorrected energy = -83.7963 eV
Composition-based energy adjustment (-0.192 eV/atom x 12.0 atoms) = -2.3040 eV
Corrected energy = -86.1003 eV
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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)