Final Magnetic Moment6.037 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-2.016 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SO4 + CoCO3 + Li2CO3 |
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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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 |
---|---|---|---|
Ca4GdB3O10 (mp-6943) | 0.6222 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.6727 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.6169 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.6298 | 0.000 | 4 |
LiCrCO4 (mp-766650) | 0.7404 | 0.030 | 4 |
Li6Cu2C4SO16 (mp-780401) | 0.0328 | 0.061 | 5 |
Li6Mn2C4SO16 (mp-771387) | 0.0879 | 0.245 | 5 |
Li6Fe2C4SO16 (mp-770599) | 0.0450 | 0.190 | 5 |
Li6V2C4SO16 (mp-777141) | 0.0471 | 0.063 | 5 |
Li6Ni2C4SO16 (mp-777109) | 0.0457 | 0.037 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.5126 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.5452 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.4278 | 0.254 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co C S O |
Final Energy/Atom-6.5065 eV |
Corrected Energy-406.9186 eV
Uncorrected energy = -377.3766 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 (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -406.9186 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)