Final Magnetic Moment3.093 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density8.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeNi + Ga3Ni5 + Fe |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0971 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0081 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0412 | 0.180 | 3 |
GaCo2Ni (mp-1018060) | 0.0257 | 0.075 | 3 |
FeNiPt2 (mp-13463) | 0.2023 | 0.227 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1925 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3372 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3815 | 0.193 | 4 |
Yb3V (mp-979941) | 0.0060 | 0.443 | 2 |
AcDy3 (mp-985301) | 0.0050 | 0.071 | 2 |
Tm3Th (mp-971831) | 0.0071 | 0.047 | 2 |
PdAu3 (mp-973839) | 0.0039 | 0.000 | 2 |
Ti3Cu (mp-11365) | 0.0001 | 0.109 | 2 |
Pr (mp-97) | 0.0322 | 0.008 | 1 |
Sm (mp-21377) | 0.0138 | 0.010 | 1 |
Hg (mp-753304) | 0.0359 | 0.012 | 1 |
Dy (mp-10750) | 0.0376 | 0.021 | 1 |
Rb (mp-12628) | 0.0369 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Fe_pv Ni_pv |
Final Energy/Atom-5.9606 eV |
Corrected Energy-23.8424 eV
Uncorrected energy = -23.8424 eV
Corrected energy = -23.8424 eV
|
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)