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-0.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density8.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoN |
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 |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.3770 | 0.689 | 3 |
LiNbS2 (mp-7936) | 0.3098 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.2201 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.3698 | 0.254 | 3 |
FeWN2 (mp-29076) | 0.2622 | 0.007 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6069 | 0.099 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6195 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6084 | 0.071 | 4 |
Li8MnCr3O12 (mp-766919) | 0.6607 | 0.097 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6060 | 0.092 | 4 |
NbS (mp-647) | 0.2583 | 0.074 | 2 |
TiTe (mp-567832) | 0.2536 | 0.094 | 2 |
TiS (mp-554462) | 0.2574 | 0.049 | 2 |
TiSe (mp-568789) | 0.2563 | 0.039 | 2 |
NbN (mp-999357) | 0.2559 | 0.158 | 2 |
Na (mp-999501) | 0.4039 | 0.129 | 1 |
Xe (mp-979286) | 0.5839 | 0.006 | 1 |
N2 (mp-1061298) | 0.4355 | 0.000 | 1 |
Li (mp-604313) | 0.6226 | 0.275 | 1 |
Sb (mp-104) | 0.7153 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv N |
Final Energy/Atom-9.9445 eV |
Corrected Energy-79.5559 eV
-79.5559 eV = -79.5559 eV (uncorrected energy)
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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)