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Wenhao Sun1 Christopher Bartel2 Elisabetta Arca3 Sage Bauers3 Bethany Matthews5 Bor-Rong Chen4 Michael Toney4 Laura Schelhas4 William Tumas3 Janet Tate5 Andriy Zakutayev3 Stephan Lany3 Aaron Holder2 Gerbrand Ceder1

1, Materials Sciences Division, Lawrence Berkeley National Labs, Berkeley, CA, California, United States
2, University of Colorado Boulder, Boulder, Colorado, United States
3, National Renewable Energy Laboratory, Golden, Colorado, United States
5, Oregon State University, Corvallis, Oregon, United States
4, SLAC National Accelerator Laboratory, Menlo Park, California, United States

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 stringent synthesis constraints 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 clusters the ternary nitrides into chemical families with distinct stability and metastability; and highlights hundreds of promising new ternary nitride spaces for experimental investigation, from which we synthesized 7 novel Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity, and covalency of solid-state bonding from the DFT-computed electron density, we reveal the complex interplay between chemistry, composition, and electronic structure in governing large-scale stability trends in the ternary metal nitrides.

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