Final Magnetic Moment15.072 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.248 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. |
Density14.55 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 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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 |
---|---|---|---|
Li17Pb4 (mp-574275) | 0.6969 | 0.000 | 2 |
Pd13Pb9 (mp-30826) | 0.6955 | 0.013 | 2 |
Sm11Cd45 (mp-567122) | 0.5602 | 0.000 | 2 |
Li17Sn4 (mp-573471) | 0.6888 | 0.000 | 2 |
Ga3Pd5 (mp-2408) | 0.7350 | 0.000 | 2 |
Sc6Si11Ni18 (mp-570147) | 0.5848 | 0.000 | 3 |
Li13(Mn3As4)2 (mp-675195) | 0.6910 | 0.111 | 3 |
Sc4Si7Ni12 (mp-567443) | 0.6272 | 0.039 | 3 |
Sc6Ni18Ge11 (mp-569969) | 0.7101 | 0.000 | 3 |
TbNa2O3 (mp-686281) | 0.6938 | 0.277 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: U Ni_pv |
Final Energy/Atom-8.2728 eV |
Corrected Energy-446.7291 eV
-446.7291 eV = -446.7291 eV (uncorrected energy)
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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)