Journal = "National Bureau of Standards (U.S.), Circular", Title = "Standard x-ray diffraction powder patterns", Title = "Hydrostatic compression of iron and related compounds: an overview",ĪSTM_id = "Swanson, H.E. Title = "Ab initio study of electronic and magnetic properties of the Fe3 Zn intermetallic",ĪSTM_id = "Wilburn, D.R. Title = "The solubility and solution behavior of antimony and tin in alpha-iron and the effects of nickel and chromium additions",ĪSTM_id = "Paduani, C. Journal = "Journal of Scientific Instruments",ĪSTM_id = "Nageswararao, M. Title = "A low-temperature X-ray camera", Title = "Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation",ĪSTM_id = "Owen, E.A. Journal = "Philosophical Magazine, Serie 6 (1901-1925)",ĪSTM_id = "Cerny, M. Title = "Precision measurements of crystal parameters", Title = "Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations",ĪSTM_id = "Owen, E.A. Title = "Lattice constant dependence of magnetic properties in bcc and fcc Fex Mn1-x alloys", Journal = "Proceedings of the Physical Society, London",ĪSTM_id = "Jing, C. Title = "The accurate evaluation of lattice spacings from back-reflection powder photographs", Journal = "Zhurnal Neorganicheskoi Khimii",ĪSTM_id = "Lu, S.-S. Journal = "Zeitschrift fuer Angewandte Physik",ĪSTM_id = "Orlova, I.G. Title = "Ueber die Temperaturabhaengigkeit der Gitterparameter von Eisen, Kobalt und Nickel im Bereich hoher Temperaturen", Journal = "Transactions of the Metallurgical Society of Aime",ĪSTM_id = "Kohlhaas, R. Title = "Thermal expansion coefficients for iron and its oxides from X-ray diffraction measurements at elevated temperatures", Journal = "Journal of Alloys and Compounds",ĪSTM_id = "Gorton, A.T. Title = "Phase transformation and exchange bias effects in mechanically alloyed Fe/magnetite powders", 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).