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arXiv · 1801.02948

High-Throughput Identification of Electrides from all Known Inorganic Materials

Lee A. Burton·Francesco Ricci·Gian-Marco Rignanese·Geoffroy Hautier
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Abstract

In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we identify 69 new electride candidates. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially-filled 3d transition metal containing electrides Ba3CrN3 and Sr3CrN3; an unexpected finding that contravenes conventional chemistry.

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Lee A. Burton, Francesco Ricci, Gian-Marco Rignanese, Geoffroy Hautier. 2018-01-09. High-Throughput Identification of Electrides from all Known Inorganic Materials. https://doi.org/10.1021/acs.chemmater.8b02526

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