High-throughput studies of novel magnetic materials in borides

In summary, to explore boride systems’ novel magnetism and magnetic materials, we develop a workflow encompassing crystal structure analysis, high-throughput thermodynamic stability calculations, high-throughput magnetic structure calculations, and magnetic ground state analysis. Utilizing the workflow, we study three families of novel magnetic borides: dimerized quantum magnets in the YCrB4-type family, altermagnets in the FeMo2B2-type family, and magnetic MAB phases in the AlFe2B2-type family. These findings potentially enable new research in borides in areas such as spin-gap QCP, BEC of magnetic excitations, altermagnetism, next-generation spintronics, magnonics, magnetocaloric effect, and 2D magnetism. With high efficiency, the developed workflow is expected to discover more novel magnetism and magnetic materials in material families, including but not limited to borides.