Final Magnetic Moment6.003 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-1.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density6.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3WO6 + FeO + MnWO4 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 |
---|---|---|---|
MnSnO3 (mp-691106) | 0.2717 | 0.022 | 3 |
CdBiO3 (mp-755478) | 0.2643 | 0.000 | 3 |
Mn3TeO6 (mp-770690) | 0.1844 | 0.027 | 3 |
ZnGeO3 (mp-1020631) | 0.2663 | 0.107 | 3 |
LiTaO3 (mp-3666) | 0.2439 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.2018 | 0.185 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.2076 | 0.038 | 4 |
Li4Nb3TeO12 (mp-755915) | 0.2093 | 0.040 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.2361 | 0.064 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2499 | 0.100 | 4 |
Te2Ir (mp-569322) | 0.3822 | 0.012 | 2 |
Mn2O3 (mp-565203) | 0.3817 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.3839 | 0.007 | 2 |
Te2Ir (mp-1551) | 0.3885 | 0.006 | 2 |
Cu2O3 (mp-771359) | 0.3637 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.1713 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2662 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.2542 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4087 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.3774 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV W: 6.2 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv W_pv O |
Final Energy/Atom-7.4422 eV |
Corrected Energy-89.0819 eV
-89.0819 eV = -74.4224 eV (uncorrected energy) - 10.4457 eV (MP Advanced Correction) - 4.2137 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)