Design Rules and Predictive Descriptor for High-Entropy Materials Design and Discovery

High entropy materials (HEMs) constitute an enormously large but least explored compositional space and have gained significant and increasing interest due to their potential applications and remarkable functional properties. Despite considerable progress has been made in understanding the salient features of these materials, the prediction of new HEMs remains a grand challenge. In this work, we propose a Mixed Enthalpy-Entropy Descriptor (MEED) that can enable robust high-throughput screening for new HEMs over large chemical spaces. This descriptor can be easily and quickly calculated from first principles, requiring no experimental or empirically derived inputs. Taking metal carbides as the benchmark system, the MEED successfully identifies all experimentally reported single-phase high-entropy metal carbides. By this descriptor, these high-entropy carbides are not only clearly separated from those element combinations that are experimentally known to form multiple phases, but also predicted with correct relative magnitudes of their growth temperatures. With MEED, additional four- and six-metal carbide materials and a set of new 2D high entropy transition metal dichalcogenides are also predicted, and the predicted top candidates also perfectly agree with available experimental results.