Final Magnetic Moment6.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.926 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.484 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + FeO |
Band Gap0.284 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 202.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 100.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 200.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 100.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 142.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 146.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 101.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 200.3 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 142.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 100.2 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 142.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 100.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 100.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 142.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 146.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 100.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 177.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 200.3 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 200.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 142.5 |
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 |
---|---|---|---|
Li9Fe23O32 (mp-773975) | 0.1319 | 0.036 | 3 |
Mn2Cd3O5 (mp-765450) | 0.1597 | 0.024 | 3 |
Li5V7O12 (mp-764746) | 0.1547 | 0.369 | 3 |
Li5Fe11O16 (mp-762692) | 0.1581 | 0.043 | 3 |
Li5Fe11O16 (mp-768075) | 0.1159 | 0.020 | 3 |
Li5Nb2Ni5O12 (mp-771502) | 0.1277 | 0.111 | 4 |
Li5Mn5(SnO6)2 (mp-771490) | 0.1366 | 0.023 | 4 |
Li5Cr2Fe5O12 (mp-773222) | 0.1238 | 1.290 | 4 |
Li5Fe5(CoO6)2 (mp-850359) | 0.1398 | 0.093 | 4 |
Li2VFeO4 (mp-765706) | 0.1402 | 0.347 | 4 |
LiTe3 (mp-27466) | 0.1931 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3582 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3389 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3358 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2675 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5511 | 0.139 | 5 |
Hg (mp-982872) | 0.4756 | 0.020 | 1 |
Sb (mp-632286) | 0.4801 | 0.059 | 1 |
Te (mp-570459) | 0.5232 | 0.044 | 1 |
Te (mp-10654) | 0.5042 | 0.047 | 1 |
Te (mp-105) | 0.4061 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-5.7753 eV |
Corrected Energy-446.7535 eV
-446.7535 eV = -369.6202 eV (uncorrected energy) - 54.6600 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)