Predicting Synthesizability of High-Entropy Oxides Using a Revised Mixed Enthalpy–Entropy Descriptor

High-entropy oxides (HEOs) have emerged as a promising class of functional materials with diverse potential applications. Despite more than a decade of active research, the number of experimentally realized HEOs remains limited, and the reliable prediction of new synthesizable comSupported by the DOE Office of Science under Award Number DE-SC-0025056

positions continues to be a major challenge. In this work, we introduce a revised mixed enthalpy–entropy descriptor (rMEED) for predicting the synthesizability of HEOs. Unlike conventional approaches that focus on chemical decomposition reactions, the rMEED framework defines synthesizability based on the Boltzmann statistics of the energies of HEOs and their competing phases, while explicitly incorporating configurational entropy contributions arising from defect distributions. We applied this approach to two structurally distinct oxide families—rock-salt and perovskites–HEOs. High-throughput first-principles calculations demonstrate that rMEED successfully identifies experimentally reported HEOs within both families. Compositional trends in synthesizability across these two oxide systems will be discussed.