Final Magnetic Moment15.001 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-2.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Fe3SbO8 |
Band Gap2.073 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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 222.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 256.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 104.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 128.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 296.3 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 74.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 104.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 74.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 209.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 104.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 104.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 104.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 104.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 296.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 222.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 296.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 222.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 296.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 222.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(CuO2)2 (mvc-5434) | 0.1125 | 0.053 | 3 |
Zn(CoO2)2 (mvc-10213) | 0.1350 | 0.118 | 3 |
V2ZnO4 (mvc-15001) | 0.1201 | 0.000 | 3 |
Mg(CoO2)2 (mvc-10032) | 0.1375 | 0.120 | 3 |
Fe2CoO4 (mp-765860) | 0.1326 | 0.244 | 3 |
Li2MnFe3O8 (mp-775732) | 0.1096 | 0.015 | 4 |
Li2NbV3O8 (mp-774010) | 0.0844 | 0.011 | 4 |
Li2Fe3CuO8 (mp-777872) | 0.0925 | 0.027 | 4 |
Li2V3SbO8 (mp-849570) | 0.0872 | 0.001 | 4 |
Li2NbFe3O8 (mp-765299) | 0.0929 | 0.034 | 4 |
Hf3N4 (mp-755988) | 0.2309 | 0.016 | 2 |
In3S4 (mp-556597) | 0.2132 | 0.048 | 2 |
Ni3S4 (mp-1050) | 0.1974 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2162 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2248 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2275 | 0.021 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2697 | 0.042 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2741 | 0.024 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2559 | 0.072 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2681 | 0.042 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sb O |
Final Energy/Atom-6.2587 eV |
Corrected Energy-405.7551 eV
-405.7551 eV = -350.4859 eV (uncorrected energy) - 32.7960 eV (MP Advanced Correction) - 22.4733 eV (MP Anion Correction)
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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)