Final Magnetic Moment104.000 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-1.695 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.195 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + O2 |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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%)
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(CuO4)3 (mvc-11845) | 0.2535 | 0.169 | 3 |
Li4Co7O16 (mp-771197) | 0.2649 | 0.139 | 3 |
Al5(FeO4)3 (mvc-14111) | 0.2246 | 0.063 | 3 |
Ti(FeO2)4 (mp-35482) | 0.2614 | 0.964 | 3 |
Al(CoO2)3 (mvc-16219) | 0.2222 | 0.363 | 3 |
Li2Ti6Zn3O16 (mp-759849) | 0.2762 | 0.000 | 4 |
Li2Mg3Ti6O16 (mp-758770) | 0.2650 | 0.022 | 4 |
Li2V3O3F5 (mp-764201) | 0.2697 | 0.074 | 4 |
Li2Mg3Ti6O16 (mp-772783) | 0.2667 | 0.024 | 4 |
Li2Ti6Zn3O16 (mp-773039) | 0.2737 | 0.001 | 4 |
Al2O3 (mp-759943) | 0.2591 | 0.035 | 2 |
Mn2O3 (mp-779818) | 0.1896 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.2019 | 0.120 | 2 |
Al2O3 (mp-32570) | 0.2525 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.2110 | 0.225 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5748 | 0.066 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.6478 | 0.242 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.6435 | 0.087 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.6165 | 6.532 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.6464 | 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-6.5311 eV |
Corrected Energy-415.5073 eV
Uncorrected energy = -346.1473 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-2.256 eV/atom x 21.0 atoms) = -47.3760 eV
Corrected energy = -415.5073 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)