Final Magnetic Moment13.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.469 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.031 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cs3GeAsSe5 (mp-582708) | 0.5869 | 0.000 | 4 |
| NaPr4I7N2 (mp-570548) | 0.1576 | 0.000 | 4 |
| NaNd4I7N2 (mp-568759) | 0.1651 | 0.000 | 4 |
| NaLa4I7N2 (mp-569580) | 0.0805 | 0.000 | 4 |
| K2Li2FeO4 (mp-25751) | 0.6018 | 0.037 | 4 |
| CsGa3 (mp-574338) | 0.7238 | 0.000 | 2 |
| CsIn3 (mp-542339) | 0.7380 | 0.000 | 2 |
| KGa3 (mp-181) | 0.7405 | 0.000 | 2 |
| Re2O7 (mp-1016092) | 0.7309 | 0.000 | 2 |
| RbGa3 (mp-31493) | 0.7293 | 0.000 | 2 |
| NbAg7S6 (mp-3926) | 0.6259 | 0.028 | 3 |
| Na2SnAs2 (mp-574684) | 0.5914 | 0.000 | 3 |
| Li5SbS4 (mp-776970) | 0.5937 | 0.082 | 3 |
| Li5BiS4 (mp-756086) | 0.6238 | 0.090 | 3 |
| Na5InTe4 (mp-28597) | 0.6078 | 0.000 | 3 |
| Sr2AlV2GaO7 (mvc-350) | 0.7198 | 0.334 | 5 |
| Na2Pr4Br9NO (mp-684783) | 0.6680 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ce I N |
Final Energy/Atom-5.1556 eV |
Corrected Energy-288.7121 eV
-288.7121 eV = -288.7121 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)