Final Magnetic Moment1.752 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2N + CrN |
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 MauguinI213 [199] |
HallI 2b 2c 3 |
Point Group23 |
Crystal Systemcubic |
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 |
---|---|---|---|
Ti2N2O (mp-775829) | 0.2685 | 0.056 | 3 |
Ti2N2O (mp-775821) | 0.2438 | 0.057 | 3 |
Ti2N2O (mp-775803) | 0.2607 | 0.059 | 3 |
Ti2N2O (mp-776229) | 0.2586 | 0.053 | 3 |
Ti2N2O (mp-776280) | 0.2727 | 0.053 | 3 |
Li3Ni5OF11 (mp-766724) | 0.5209 | 0.055 | 4 |
Mg2VWO6 (mvc-5881) | 0.5126 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5079 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5170 | 0.672 | 4 |
ScNi2SbO6 (mp-1078244) | 0.5136 | 0.000 | 4 |
Sr3N2 (mp-986716) | 0.2811 | 0.031 | 2 |
Fe2O3 (mp-686969) | 0.2838 | 0.071 | 2 |
Tm2S3 (mp-18529) | 0.1170 | 0.000 | 2 |
Al2O3 (mp-776475) | 0.2734 | 0.030 | 2 |
Cr3N2 (mp-1014318) | 0.0832 | 0.114 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6414 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7060 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.4486 eV |
Corrected Energy-377.9430 eV
-377.9430 eV = -377.9430 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)