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-1.535 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiN + N2 |
Band Gap0.111 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 |
---|---|---|---|
Zn(CoO2)2 (mvc-12655) | 0.4410 | 0.189 | 3 |
Mg(WO2)2 (mvc-5982) | 0.4443 | 0.511 | 3 |
Zn(MoO2)2 (mvc-6112) | 0.3931 | 0.326 | 3 |
Zn(WO2)2 (mvc-6040) | 0.4577 | 0.512 | 3 |
ZnIn2O4 (mp-1094025) | 0.4270 | 0.199 | 3 |
Li10Mn5Fe3O16 (mp-765033) | 0.6671 | 0.072 | 4 |
Li6MnAlO6 (mp-770706) | 0.6877 | 0.261 | 4 |
Li7V(O2F)2 (mp-765831) | 0.6835 | 0.103 | 4 |
KCu(BiS2)2 (mp-558063) | 0.6404 | 0.000 | 4 |
Na2CuSbS3 (mp-555871) | 0.6216 | 0.000 | 4 |
Cr3N4 (mp-1014365) | 0.4916 | 0.268 | 2 |
Fe3O4 (mp-715438) | 0.5378 | 0.078 | 2 |
Hf3N4 (mp-776470) | 0.2036 | 0.000 | 2 |
Sc2O3 (mp-558748) | 0.6196 | 0.074 | 2 |
Zr3N4 (mp-277) | 0.2278 | 0.000 | 2 |
Li10Fe3Co2Ni3O16 (mp-779868) | 0.6857 | 0.300 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.6559 | 0.074 | 5 |
Li10Cr3Fe3(NiO8)2 (mp-775215) | 0.7064 | 0.094 | 5 |
Li10Mn3Cr3(FeO8)2 (mp-777601) | 0.6738 | 0.540 | 5 |
Li10Mn3Cr3(NiO8)2 (mp-774408) | 0.6847 | 0.096 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv N |
Final Energy/Atom-9.4626 eV |
Corrected Energy-264.9537 eV
-264.9537 eV = -264.9537 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)