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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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 |
---|---|---|---|
LiNbS2 (mp-7936) | 0.5632 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5129 | 0.000 | 3 |
MnMoN2 (mp-9374) | 0.6705 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6188 | 0.252 | 3 |
FeWN2 (mp-29076) | 0.5175 | 0.095 | 3 |
WC (mp-1894) | 0.0306 | 0.000 | 2 |
RhN (mp-1009732) | 0.0305 | 0.899 | 2 |
CrC (mp-1018050) | 0.0187 | 0.080 | 2 |
NbN (mp-2634) | 0.0274 | 0.000 | 2 |
MoC (mp-2305) | 0.0175 | 0.001 | 2 |
Na (mp-999501) | 0.6719 | 0.116 | 1 |
Xe (mp-979286) | 0.7414 | 0.006 | 1 |
Li (mp-604313) | 0.5211 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N |
Final Energy/Atom-4.7062 eV |
Corrected Energy-15.9049 eV
-15.9049 eV = -9.4124 eV (uncorrected energy) - 6.4926 eV (MP Gas Correction)
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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)