Final Magnetic Moment4.000 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-2.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2CrO4 + Na2B4O7 + Cr2O3 + Na2SO4 + NaCrO2 |
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 |
---|---|---|---|
Ca4GdB3O10 (mp-6943) | 0.7285 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.7216 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7292 | 0.000 | 4 |
Na6Fe2B4PO16 (mp-772422) | 0.1851 | 0.049 | 5 |
Na6Mn2B4SO16 (mp-770500) | 0.0829 | 0.153 | 5 |
Na6Fe2B4SO16 (mp-770356) | 0.0944 | 0.130 | 5 |
Na6Co2B4SO16 (mp-851008) | 0.0959 | 0.069 | 5 |
Na6V2B4SO16 (mp-781738) | 0.0418 | 0.049 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.6753 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.6785 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.6158 | 0.254 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv B S O |
Final Energy/Atom-6.5946 eV |
Corrected Energy-413.4726 eV
Uncorrected energy = -382.4866 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -413.4726 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)