A Map of the Inorganic Ternary Metal Nitrides

Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where synthesis challenges have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map highlights hundreds of promising new ternary nitride spaces for experimental investigation, from which we experimentally realized 7 new Zn- and Mg-based ternary nitrides. The map further visualizes broad overarching relationships between nitride chemistry and thermochemical stability. To rationalize these stability trends from their underlying chemical origins, we extract the mixed metallicity, ionicity, and covalency from the DFT-computed electron density—revealing the fascinating and complex interplay between chemistry, composition, and solid-state bonding in governing the stability of ternary nitride materials.