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 OrderingNon-magnetic |
Formation Energy / Atom0.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.228 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. |
Density8.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbNi3 + Nb |
Band Gap0.070 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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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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 |
|---|---|---|---|
| Sc2Ni (mp-867501) | 0.1410 | 0.000 | 2 |
| Hf2Fe (mp-2754) | 0.1904 | 0.000 | 2 |
| Zr2Cu (mp-583800) | 0.2981 | 0.072 | 2 |
| Ti2Ni (mp-1808) | 0.0901 | 0.000 | 2 |
| Zr2Fe (mp-17682) | 0.3348 | 0.071 | 2 |
| Zn3SiNi2 (mp-17260) | 0.1874 | 0.000 | 3 |
| Al2Re3B (mp-18503) | 0.2354 | 0.544 | 3 |
| Mn3SiNi2 (mp-669554) | 0.2030 | 0.096 | 3 |
| V3SiNi2 (mp-504625) | 0.3194 | 0.099 | 3 |
| Zn3Ni2Ge (mp-16227) | 0.0728 | 0.008 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ni_pv |
Final Energy/Atom-9.2288 eV |
Corrected Energy-221.4920 eV
-221.4920 eV = -221.4920 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)