Search for Stable and Low-Energy Ce–Co–Cu Ternary Compounds Using Machine Learning

Xia, Weiyi; Tee, Wei-Shen; Canfield, Paul; Flint, Rebecca; Wang, Cai-Zhuang

doi:10.1021/acs.inorgchem.5c00899

Title: Search for Stable and Low-Energy Ce–Co–Cu Ternary Compounds Using Machine Learning

Journal Article · Fri May 09 00:00:00 UTC 2025 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.5c00899 · OSTI ID:2565475

^[1]; Tee, Wei-Shen ^[1]; Canfield, Paul ^[1]; Flint, Rebecca ^[1];

^[1]

Iowa State University, Ames, IA (United States)

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce−Co−Cu ternary compounds using a machine learning (ML)- guided framework integrated with first-principles calculations. We employ a crystal graph convolutional neural network (CGCNN), which enables efficient screening for promising candidates, significantly accelerating the material discovery process. With this approach, we predict five stable compounds, Ce₃Co₃Cu, CeCoCu₂, Ce₁₂Co₇Cu, Ce₁₁Co₉Cu, and Ce₁₀Co₁₁Cu₄, with formation energies below the convex hull, along with hundreds of low-energy (possibly metastable) Ce−Co−Cu ternary compounds. Firstprinciples calculations reveal that several structures are both energetically and dynamically stable. Notably, two Co-rich low-energy compounds, Ce₄Co₃₃Cu and Ce₄Co₃₁Cu₃, are predicted to have high magnetizations.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2565475

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 20 Vol. 64; ISSN 0020-1669; ISSN 1520-510X

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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