Final Magnetic Moment4.000 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-1.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.273 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. |
Density4.42 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 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%)
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 |
---|---|---|---|
Ca(VS2)2 (mvc-11260) | 0.4365 | 0.365 | 3 |
Li5CrO4 (mp-772671) | 0.4575 | 0.080 | 3 |
Zn(SnO2)2 (mvc-6532) | 0.4226 | 0.124 | 3 |
Ca(AgO2)2 (mvc-6537) | 0.4613 | 0.258 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.4199 | 0.109 | 3 |
LiNiSnO4 (mp-771613) | 0.4028 | 0.009 | 4 |
Li2VSi3O8 (mp-767616) | 0.4320 | 0.092 | 4 |
LiVCuO4 (mp-775214) | 0.4224 | 0.094 | 4 |
Li2Co3SnO8 (mp-767300) | 0.4362 | 0.245 | 4 |
Li2Si3NiO8 (mp-767953) | 0.4340 | 0.076 | 4 |
P4Ru (mp-27173) | 0.4363 | 0.000 | 2 |
AlO2 (mp-1096799) | 0.1989 | 0.293 | 2 |
FeP4 (mp-570553) | 0.4431 | 0.000 | 2 |
P4Ru (mp-1080439) | 0.4059 | 0.016 | 2 |
P4Os (mp-1087509) | 0.4028 | 0.016 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5045 | 1.075 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.5227 | 0.061 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.5065 | 0.032 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.5170 | 0.088 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.5017 | 0.263 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.0590 eV |
Corrected Energy-44.6291 eV
-44.6291 eV = -36.3539 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 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)