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arXiv · 2606.00409

Data-Driven Discovery of Unconventional Antiferromagnets

Qirui Cui·Chenxu Liu·Anna Delin·Kaiyou Wang
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Abstract

Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a broad materials database. We narrow down 37163 magnets from the Materials Project to 189 collinear antiferromagnets by combining physics-informed prescreening, high-throughput exchange calculations and Luttinger-Tisza analysis. Among these, symmetry analysis identifies 36 altermagnets and 11 Luttinger-compensated ferrimagnets (LCFs), including 22 altermagnets and 9 LCFs that have not been reported previously. The identified unconventional antiferromagnets can support nonrelativistic spin Hall effects and doping-tunable spin transport with switchable polarization and giant anisotropy. Our framework converts broad structural databases into a curated, symmetry-classified set of experimentally testable compensated spin-split magnets, establishing a scalable route for the efficient discovery of functional antiferromagnets.

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Qirui Cui, Chenxu Liu, Anna Delin, Kaiyou Wang. 2026-05-29. Data-Driven Discovery of Unconventional Antiferromagnets. https://arxiv.org/abs/2606.00409

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