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 OrderingNM |
Formation Energy / Atom-0.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density7.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiCuNi + TiNi3 + Cu |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2847 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1234 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3193 | 0.193 | 4 |
MgRh5 (mp-977273) | 0.0942 | 0.045 | 2 |
LaMg (mp-1094164) | 0.0762 | 0.095 | 2 |
ZrSn (mp-1094283) | 0.0865 | 0.352 | 2 |
YMg2 (mp-1094444) | 0.0945 | 0.111 | 2 |
LiMg2 (mp-1094570) | 0.0964 | 0.030 | 2 |
K (mp-972981) | 0.1661 | 0.008 | 1 |
Y (mp-1059189) | 0.1432 | 0.003 | 1 |
Er (mp-99) | 0.1755 | 0.010 | 1 |
Ho (mp-144) | 0.1755 | 0.014 | 1 |
Tm (mp-143) | 0.1757 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv Ni_pv |
Final Energy/Atom-6.2250 eV |
Corrected Energy-49.8003 eV
Uncorrected energy = -49.8003 eV
Corrected energy = -49.8003 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)