Final Magnetic Moment214.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.794 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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 Gap0.775 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 |
|---|---|---|---|
| Li2Ti6Zn3O16 (mp-759849) | 0.2861 | 0.000 | 4 |
| Li2Mg3Ti6O16 (mp-772783) | 0.2818 | 0.017 | 4 |
| Li2Mg3Ti6O16 (mp-758770) | 0.2933 | 0.015 | 4 |
| Li2Ti6Zn3O16 (mp-773039) | 0.2882 | 0.001 | 4 |
| Li4Co7(OF7)2 (mp-849401) | 0.2942 | 0.062 | 4 |
| Mn2O3 (mp-779818) | 0.3335 | 0.070 | 2 |
| Al2O3 (mp-32570) | 0.2578 | 0.032 | 2 |
| Fe2O3 (mp-705773) | 0.1373 | 0.193 | 2 |
| Al2O3 (mp-759943) | 0.2412 | 0.033 | 2 |
| Fe21O32 (mp-698578) | 0.2706 | 0.716 | 2 |
| Al5(FeO4)3 (mvc-14111) | 0.2451 | 0.053 | 3 |
| Al5(NiO4)3 (mvc-11911) | 0.2708 | 0.086 | 3 |
| Al5(FeO4)3 (mvc-14250) | 0.2792 | 0.148 | 3 |
| Al11NO15 (mp-675682) | 0.2782 | 0.042 | 3 |
| Ga11NO15 (mp-676333) | 0.2488 | 0.044 | 3 |
| Li10Mg12Fe(PO4)12 (mp-850147) | 0.5300 | 0.003 | 5 |
| Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5245 | 0.064 | 5 |
| Li7Fe7P6(O8F)3 (mp-997551) | 0.4071 | 0.023 | 5 |
| Li7V7P6(O8F)3 (mp-763895) | 0.4350 | 0.022 | 5 |
| Li7Mn7P6(O8F)3 (mp-763896) | 0.4415 | 0.032 | 5 |
| Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6698 | 0.010 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.6283 eV |
Corrected Energy-871.6942 eV
-871.6942 eV = -709.2287 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)