Final Magnetic Moment4.823 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-1.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.185 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Si(NiO2)2 + Na2CO3 + SiO2 + O2 |
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 |
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 |
---|---|---|---|
Na6Mn2As(CO4)4 (mp-853201) | 0.1333 | 0.316 | 5 |
Na6Co2P(CO4)4 (mp-770874) | 0.1545 | 0.044 | 5 |
Na6Cr2P(CO4)4 (mp-770548) | 0.1606 | 0.049 | 5 |
Na6Fe2As(CO4)4 (mp-772200) | 0.1540 | 0.163 | 5 |
Na6Ni2P(CO4)4 (mp-780894) | 0.1778 | 0.020 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.5008 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.4922 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.4848 | 0.254 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Si Ni_pv C O |
Final Energy/Atom-6.1224 eV |
Corrected Energy-387.2480 eV
Uncorrected energy = -355.1000 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -387.2480 eV
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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)