https://doi.org/10.1140/epjd/s10053-026-01171-6
Research - Atoms, Molecules, Ions, and Clusters
Theoretical study on the structure and properties of CoIn4Ba crystals
College of Physics and Electronic Engineering, Northwest Normal University, 730070, Lanzhou, China
a
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Received:
23
December
2025
Accepted:
17
April
2026
Published online:
21
May
2026
Abstract
Due to the hypoelectronic nature, the building units of the IIIA group metalloid compounds are highly charged and they usually connect into complicated network structures. This makes the theoretical prediction of their crystal structures difficult. This paper studies the low-energy structures and their bonding natures of the CoIn4Ba crystal by using evolutionary algorithm combined with spin-polarized density functional theory. The results show that the lowest energy polymorph-α is built by Co2In4 octahedral chains connected by Ba atoms. The polymorph-β is formed by the Co@In6 octahedrons with four shared In atoms. The formation enthalpies of the two polymorphs are − 4.05 and − 3.94 eV, and the phonon dispersion spectra demonstrated that both structures are dynamically stable. These two polymorphs are metalloids with zero bandgaps. The most stable structure is magnetic with a magnetic moment 0.93 μB per CoIn4Ba unit. This special chain structure with magnetic moment may have applications in the spintronics.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
