High-Throughput Identification of Electrides from all Known Inorganic Materials

TL;DR

This study employs high-throughput computational methods to identify 69 new electride materials from over 60,000 inorganic compounds, revealing novel candidates including transition metal-containing electrides that challenge traditional chemistry.

Contribution

The paper introduces a large-scale computational screening approach to discover new electrides, including the first transition metal-based electrides, expanding the known materials landscape.

Findings

Identified 69 new electride candidates.

Discovered the first transition metal-containing electrides.

Provided insights into structural factors influencing electride formation.

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.