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  • Open Access

Accelerated Inorganic Electride Discovery by Generative Models and Hierarchical Screening

Shuo Tao1,* and Qiang Zhu1,2,†

  • 1Department of Mechanical Engineering and Engineering Science, University of North Carolina at Charlotte, Charlotte, North Carolina 28223, USA
  • 2North Carolina Battery Complexity, Autonomous Vehicle and Electrification (BATT CAVE) Research Center, Charlotte, North Carolina 28223, USA

  • *Contact author: stao@charlotte.edu
  • †Contact author: qzhu8@charlotte.edu
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PRX Intelligence 1, 013016 – Published 1 September, 2026

DOI: https://doi.org/10.1103/cq1m-y96b

Abstract

Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic activity. Although they show promise for diverse applications, identifying new electrides remains challenging due to the difficulty of achieving energetically favorable electron localization in crystal cavities. Here, we present an accelerated materials discovery framework that combines physical principles, diffusion-based materials generation with hierarchical thermodynamic and electronic structure screening. Using this workflow, we systematically explored 1510 binary and 6654 ternary chemical compositions containing excess valence electrons from electropositive alkaline, alkaline-earth, and early transition metals, and then filtered them with a high-throughput validation on both thermodynamical stability and electronic structure analysis. As a result, we have identified 264 new electron-rich compounds within 0.05 eV/atom above the convex hull at the density functional theory level, including 13 thermodynamically stable electrides. Our approach demonstrates a generalizable strategy for targeted materials discovery in a vast chemical space.

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PRX Intelligence 1, 013016– Published 1 September, 2026
  • Received 31 January 2026
  • Accepted 22 July 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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