Final Magnetic Moment214.000 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 / Atom-1.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + Fe2O3 |
Band Gap0.773 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 145.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 145.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 145.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 145.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 145.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 145.5 |
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 |
---|---|---|---|
Al5(NiO4)3 (mvc-11911) | 0.2493 | 0.094 | 3 |
Al5(FeO4)3 (mvc-14250) | 0.2347 | 0.341 | 3 |
Ga11NO15 (mp-676333) | 0.2355 | 0.043 | 3 |
Ti8Fe35O64 (mp-705641) | 0.2327 | 1.210 | 3 |
Al(CoO2)3 (mvc-16219) | 0.2195 | 0.363 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.2794 | 0.093 | 4 |
Li4Co7O3F13 (mp-764264) | 0.2737 | 0.113 | 4 |
Li4Ni7(OF7)2 (mp-859156) | 0.2675 | 0.062 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.2514 | 0.147 | 4 |
Li2Ti6Zn3O16 (mp-773039) | 0.2778 | 0.001 | 4 |
Fe21O32 (mp-698578) | 0.2019 | 0.195 | 2 |
Al2O3 (mp-759943) | 0.2210 | 0.035 | 2 |
Mn2O3 (mp-779818) | 0.2797 | 0.079 | 2 |
Al2O3 (mp-32570) | 0.2328 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.1273 | 0.225 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5570 | 0.066 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.6131 | 0.242 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.6366 | 0.087 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5972 | 6.532 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.6264 | 0.118 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.6290 eV |
Corrected Energy-871.7675 eV
-871.7675 eV = -709.3020 eV (uncorrected energy) - 117.5190 eV (MP Advanced Correction) - 44.9466 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)