Final Magnetic Moment8.463 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-1.047 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.860 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 |
---|---|---|---|
AlSnO3 (mvc-11052) | 0.0163 | 1.319 | 3 |
CsEuCl3 (mp-1068377) | 0.0146 | 0.007 | 3 |
KHgF3 (mp-7483) | 0.0143 | 0.000 | 3 |
FeBiO3 (mp-561388) | 0.0121 | 0.255 | 3 |
BaTiO3 (mp-2998) | 0.0155 | 0.015 | 3 |
Cs2LiTlF6 (mp-989562) | 0.0177 | 0.000 | 4 |
La2TcNiO6 (mp-1087477) | 0.0178 | 0.155 | 4 |
Cs2AgBiBr6 (mp-1078250) | 0.0177 | 0.001 | 4 |
Cs2AgBiCl6 (mp-1078258) | 0.0176 | 0.000 | 4 |
Cs2NaLaCl6 (mp-1080017) | 0.0177 | 0.004 | 4 |
Ca3Sb2 (mp-1013546) | 0.0212 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0212 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0212 | 0.366 | 2 |
Ba3N2 (mp-1013528) | 0.0212 | 0.683 | 2 |
Sr3N2 (mp-1013529) | 0.0212 | 0.558 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0401 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0544 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0565 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0326 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0413 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7265 | 0.065 | 6 |
Explore more synthesis descriptions for materials of composition Fe2O3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.8891 eV |
Corrected Energy-36.0186 eV
Uncorrected energy = -29.4456 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -36.0186 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)