First Mo–Bi intermetallic material

Materials Discovery Despite ordered structure and well-defined stoichiometry, stable intermetallic compounds are challenging to predict even in binary systems because of the numbers of structures that depend on chemical composition and need to be considered. Incorporation of Bi is of particular interest because of the potentially distinctive properties that it could introduce into intermetallic materials. Using a density functional theory–based random structure searching approach, Altman et al. explored the high-pressure phase space of the Mo–Bi system and predicted stability of the stoichiometric compound MoBi2 of the CuAl2 structure type, the first group 6-Bi binary intermetallic structure confirmed experimentally. Additional electronic structure calculations revealed important correlations that could be useful in directing the synthesis of analogous intermetallic compounds of transition metals with Bi. J. Am. Chem. Soc. 143 , 214 (2021).