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arXiv · 2605.11724

Theory and Discovery of Electrides

Chengcheng Xiao·Nicholas Bristowe·Arash A. Mostofi
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Abstract

Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity. We present a theoretical framework for the origin of interstitial electrons in electrides. We demonstrate that this theory can explain electride-like behavior in prototypical electrides, and we use it to develop descriptors for the high-throughput discovery of new inorganic electride candidates from first principles. We also show that the same concepts can explain electride-like behavior in other classes of material, including high-pressure electrides and organic electrides and, more broadly, provide an alternative understanding of F-center defects and solvated electrons.

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Chengcheng Xiao, Nicholas Bristowe, Arash A. Mostofi. 2026-05-12. Theory and Discovery of Electrides. https://arxiv.org/abs/2605.11724

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