Computational data for: "Exploring the Impact of Magnesium on the Electronic Properties of (AlxCr1-x)2O3 for High-Temperature Thermal Energy Storage Applications"
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资源简介：
This dataset contains the theoretical and computational data supporting the findings of a manuscript submitted to Physical Review Materials. Included are cluster expansion models, ShakeNBreak workflows, electronic structure calculation input files, and analysis scripts used to generate the figures in the manuscript.
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Zenodo创建时间：
2025-12-17
