Data-Driven Discovery of Altermagnetic Material

Altermagnetism represents a recently discovered class of collinear antiferromagnetism exhibiting momentum dependent spin-split bands with zero net magnetization, offering new opportunities for spintronic applications. In this study, we used a data-driven approach to systematically identify potential altermagnetic materials crystal symmetry and magnetic ordering. Starting with data from the Materials Project database, we screen materials containing up to 18 even number 3d- and 4d- elements in primitive or extended AFM supercell. The resulting 51,362 candidate structures were evaluated across all possible collinear AFM magnetic states using Amcheck. Our analysis revealed that 25,881 materials exhibit at least one altermagnetic configuration, including 9,773 experimentally reported compounds, while 5,332 materials display altermagnetism across all collinear antiferromagnetic states. High-throughput DFT-based calculations are used to identify relative stability of magnetic configurations, exchange coupling and Neel/Curie temperature. Our large-scale screening provides comprehensive dataset for potential altermagnetic materials and offers a foundation for experimental validation.