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Ternary Inorganic Electrides With Mixed Bonding, Junjie Wang, Qiang Zhu, Zhenhai Wang, Hideo Hosono

Physics & Astronomy Faculty Research

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li12Mg3Si4, NaBa2O, and Ca5Ga2N4) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e−). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, …