779455: Li7Ti5O12 (monoclinic, C2/m, 12)

we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. Space Group Hermann Mauguin C2/m [12] Hall -C 2y Point Group 2/m Crystal System monoclinic ， in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example， typically underestimated due calculated cell volumes overestimated on average by Decomposes To Li2TiO3 + LiTiO2 Band Gap 0.000 eV In general， a Co2O3 structure would be tested for decomposition against other Co2O3 structures， and against CoO and O2 mixtures. Density 3.62 g/cm3 The calculated bulk crystalline density， Material Details Final Magnetic Moment 1.171 B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. Magnetic Ordering FM Formation Energy / Atom -2.974 eV Calculated formation energy from the elements normalized to per atom in the unit cell. Energy Above Hull / Atom 0.014 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition， 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， against Co and O2 mixtures，。