Final Magnetic Moment0.334 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-2.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.067 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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReSbO6 (mvc-15303) | 0.3472 | 0.045 | 3 |
ZnWF6 (mvc-15835) | 0.3526 | 0.024 | 3 |
ZnSbF6 (mvc-14665) | 0.3535 | 0.064 | 3 |
V4OF11 (mp-780016) | 0.3511 | 0.009 | 3 |
V4OF11 (mp-780915) | 0.3530 | 0.012 | 3 |
CsAlCuF6 (mp-510370) | 0.7429 | 0.003 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.6342 | 0.000 | 4 |
GaF3 (mp-588) | 0.3788 | 0.000 | 2 |
VF3 (mp-636160) | 0.3547 | 0.000 | 2 |
VF3 (mp-559931) | 0.3555 | 0.000 | 2 |
FeF3 (mp-556197) | 0.3652 | 0.007 | 2 |
CoF3 (mp-565882) | 0.3765 | 0.052 | 2 |
TiNbTl(O2F)2 (mp-677378) | 0.6475 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6541 | 0.000 | 5 |
CsTiNiOF5 (mp-41473) | 0.7010 | 0.000 | 5 |
CsTiNiOF5 (mp-743580) | 0.7211 | 0.000 | 5 |
CsTiCuOF5 (mp-677489) | 0.7318 | 0.054 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv F |
Final Energy/Atom-5.2793 eV |
Corrected Energy-143.1001 eV
-143.1001 eV = -126.7021 eV (uncorrected energy) - 16.3980 eV (MP Advanced 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)