CeFe₁₂: a potential high-performance permanent magnet

The demand for high-performance rare-earth permanent magnets, used in applications such as electric vehicles and wind turbines, has surged in recent years due to the global shift toward clean energy. However, limited resources and the associated supply chain risks of the strongest commercially available Neodymium (NdFeB) magnets highlight the urgent need for alternative magnets with reduced rare-earth content. Iron-rich magnetic materials with a ThMn₁₂ structure show promise in addressing these challenges. In this structure, various rare earth elements occupy the 'Th' position, while different 3d transition metals, such as Fe and Co, fill the 'Mn' position. However, a key issue remains: achieving stability of these materials in bulk form. Recent experiments by our collaborators have demonstrated that CeFe₁₂, a promising material with an ThMn₁₂ structure, can be stabilized in a tetragonal phase when alloyed with a selected group of transition metals. In this study, we use first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and magnetic properties of transition metal-alloyed CeFe₁₂. Our results reveal such CeFe₁₂ exhibits magnetic properties strong enough for use in the design of permanent magnets. This work represents a notable step forward in the development of permanent magnets with reduced rare-earth content.