Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.111 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
---|---|---|---|
FeNiO3 (mp-770086) | 0.1525 | 0.081 | 3 |
Al3CrO6 (mp-762236) | 0.1896 | 0.015 | 3 |
MnNiO3 (mp-19331) | 0.1776 | 0.000 | 3 |
Ni3TeO6 (mp-19448) | 0.0964 | 0.000 | 3 |
Ni3TeO6 (mp-557639) | 0.1198 | 0.000 | 3 |
Li3Ni5OF11 (mp-766724) | 0.2930 | 0.055 | 4 |
Mg2CoWO6 (mvc-5853) | 0.2185 | 0.017 | 4 |
Mg2VWO6 (mvc-5881) | 0.2834 | 0.023 | 4 |
Mg2FeWO6 (mvc-5956) | 0.2326 | 0.005 | 4 |
InNi2SbO6 (mp-1078367) | 0.2312 | 0.000 | 4 |
V2O3 (mp-715514) | 0.2721 | 0.003 | 2 |
V2O3 (mp-562005) | 0.2931 | 0.000 | 2 |
Ag2F3 (mp-861945) | 0.2929 | 0.028 | 2 |
Cr2O3 (mp-715496) | 0.2931 | 0.000 | 2 |
V2O3 (mp-18937) | 0.2973 | 0.000 | 2 |
Li4Fe3Co2Sn3O16 (mp-775387) | 0.6986 | 0.262 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5102 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6354 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5892 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6734 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sc_sv Ni_pv Sb O |
Final Energy/Atom-6.4282 eV |
Corrected Energy-72.8238 eV
-72.8238 eV = -64.2821 eV (uncorrected energy) - 4.3280 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)