The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery

The advent of high-throughput density functional theory (DFT) calculations has supported the creation of large databases containing the quantitative output necessary for constructing theoretical phase diagrams and predicting physical properties. In this article, we present a complementary resource, the Intermetallic Reactivity Database (IRD), focused on the chemical bonding features of solid-state structures and indicators of potential structural transformations. Each IRD entry augments common features, such as band structures and density of states (DOS) distributions, with chemically motivated information including DFT-Chemical Pressure (CP) schemes and visualizable representations of the atomic charges. Together, these data types enable the rationalization and prediction of potential structural phenomena encountered in intermetallic chemistry, as we illustrate with four examples: the origins of the Y2Ni2Mg structure in terms of CP features of its parent structures, the anticipation of intergrowth phases from the net atomic CPs collected in Al-containing binary phases, the correlation between trends in the CP schemes of CaCu5-type phases and experimentally observed structural variations, and finally, the development of theoretical methodology with the testing of a streamlined method for generating DFT-CP schemes. Altogether, these examples highlight how the IRD supports the creation of models of structural chemistry that extend beyond the bounds of its entries