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-0.031 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. |
Density1.74 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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) | 0.2305 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1670 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3641 | 0.193 | 4 |
YbAu3 (mp-979985) | 0.0328 | 0.015 | 2 |
AgAu3 (mp-985287) | 0.0307 | 0.007 | 2 |
Mg3In (mp-1079072) | 0.0347 | 0.004 | 2 |
Li2Mg (mp-1094562) | 0.0293 | 0.025 | 2 |
Mg2Cd (mp-1094747) | 0.0288 | 0.046 | 2 |
Sr (mp-139) | 0.0415 | 0.006 | 1 |
Kr (mp-567365) | 0.0405 | 0.002 | 1 |
Yb (mp-141) | 0.0454 | 0.014 | 1 |
Au (mp-1008634) | 0.0406 | 0.005 | 1 |
Ca (mp-132) | 0.0448 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv |
Final Energy/Atom-1.6297 eV |
Corrected Energy-244.4551 eV
Uncorrected energy = -244.4551 eV
Corrected energy = -244.4551 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)