Final Magnetic Moment4.998 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-2.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2VAsCO7 + CO2 + As2O3 + Na2CO3 + V2O3 |
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 MauguinFd3 [203] |
HallF 2 2 3 1d |
Point Groupm3 |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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 |
---|---|---|---|
Na6Co2As(CO4)4 (mp-771495) | 0.0605 | 0.052 | 5 |
Na6Mn2As(CO4)4 (mp-853201) | 0.1127 | 0.037 | 5 |
Na6Cr2As(CO4)4 (mp-770747) | 0.0371 | 0.061 | 5 |
Na6Fe2As(CO4)4 (mp-772200) | 0.0625 | 0.033 | 5 |
Na6Ni2As(CO4)4 (mp-781671) | 0.1122 | 0.029 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.5260 | 0.055 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.5081 | 0.054 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.5402 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv As C O |
Final Energy/Atom-6.6059 eV |
Corrected Energy-412.3418 eV
-412.3418 eV = -383.1405 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)