We additionally find that several known insulators are predicted to be metallic. Some internal testing by the Materials Project supports these statements typically, we find that band gaps are underestimated by ~40%. Typically the disagreement is reported to be ~50% in the literature. In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) 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. Stability is tested against all potential chemical combinations that result in the material's composition. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Typically accurate to the second digit.Ĭalculated formation energy from the elements normalized to per atom in the unit cell. Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below).
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