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-0.474 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. |
Density11.93 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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 |
---|---|---|---|
Zr6Ga2Co (mp-22167) | 0.4623 | 0.000 | 3 |
Zr6Al2Co (mp-12760) | 0.3841 | 0.000 | 3 |
Zr6Al2Fe (mp-11038) | 0.3817 | 0.001 | 3 |
Zr6Al2Ni (mp-13092) | 0.3129 | 0.012 | 3 |
Zr6Ga2Ni (mp-1080051) | 0.4774 | 0.006 | 3 |
Mg2Tl (mp-567244) | 0.6130 | 0.011 | 2 |
MgSi (mp-1073780) | 0.7155 | 0.147 | 2 |
Lu8Te (mp-11584) | 0.3793 | 0.000 | 2 |
SrMg (mp-1094271) | 0.6535 | 0.092 | 2 |
SrMg2 (mp-1094300) | 0.7029 | 0.121 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Al Pt |
Final Energy/Atom-8.6186 eV |
Corrected Energy-77.5675 eV
Uncorrected energy = -77.5675 eV
Corrected energy = -77.5675 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)