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-2.134 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.304 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 |
---|---|---|---|
V2GeC (mp-9957) | 0.0923 | 0.000 | 3 |
CsDyS2 (mp-984555) | 0.1595 | 0.000 | 3 |
Pr2CBr (mp-568066) | 0.1650 | 0.000 | 3 |
CsHoS2 (mp-1078726) | 0.0887 | 0.000 | 3 |
CsTmS2 (mp-1078990) | 0.0391 | 0.000 | 3 |
Ag2O (mp-7711) | 0.6645 | 0.120 | 2 |
AlCl3 (mp-25470) | 0.6033 | 0.909 | 2 |
PbI2 (mp-672671) | 0.6791 | 0.008 | 2 |
Ni2H (mp-753890) | 0.6864 | 0.025 | 2 |
Ti2O (mp-1215) | 0.6360 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Lu_3 S |
Final Energy/Atom-5.2245 eV |
Corrected Energy-43.8079 eV
Uncorrected energy = -41.7959 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -43.8079 eV
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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)