Active-Metal-Rich Intermetallics as a Platform for Tiered Interstitial Electronic States.

Yijia Liu, Yi Lin, Zhilin Guo, Chuanlong Liu, Jiazhen Wu

Abstract read

In one paragraph

Article in Advanced materials (Deerfield Beach, Fla.), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Yijia LiuDepartment of Materials Science Engineering, Southern University of Science and Technology, Guangdong, China.

Yi LinDepartment of Materials Science Engineering, Southern University of Science and Technology, Guangdong, China.

Zhilin GuoDepartment of Materials Science Engineering, Southern University of Science and Technology, Guangdong, China.

Chuanlong LiuDepartment of Materials Science Engineering, Southern University of Science and Technology, Guangdong, China.

Jiazhen WuDepartment of Materials Science Engineering, Southern University of Science and Technology, Guangdong, China.ORCID https://orcid.org/0000-0002-6417-8495

Funding

Guangdong Provincial University Science and Technology Program from the Department of Education of Guangdong Province 2023KTSCX123Guangdong Zhujiang Program 2021QN02C409High level of special funds G03050K002National Natural Science Foundation of China 52173284National Natural Science Foundation of China T2322009The startup grants from Shenzhen municipal government and Southern University of Science Technology

6 · The paper itself

Abstract

Interstitial electronic states, commonly found in F-centers and electrides, have garnered significant attention in materials discovery, and applications spanning catalysis and electronics. Here, we demonstrate that active-metal-rich intermetallics serve as a platform for forming diverse cationic cages that accommodate distinct interstitial electrons. This arises from two key factors: (1) the high atomic density of active metals, promoting their aggregation to form cages; and (2) the high valence electron density, facilitating electron confinement in cage voids. We examine 10 metal-rich RE-T-Al/Mg (RE = rare earth, T = transition metal) ternary compounds as examples. Density functional theory (DFT) calculations reveal that these compounds exhibit electride characteristics, featuring tiered interstitial electrons at distinct Wyckoff sites and energy levels. Detailed analyses identify two types of interstitial electrons: those in RE-rich cages, with band centers at -1.25 eV< E-E

Indexed as

electrideF‐centerhydrogen storageinterstitial electronic statesternary intermetallic compounds

Identifiers

PMID42322593

DOI10.1002/adma.73783

PMCPMC13411026

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