Electronic structures and magnetic properties of the rare-earth-free permanent magnet α′′-Fe 16 N 2 : first-principles calculations

α′′-Fe 16 N 2 exhibits perpendicular magnetic anisotropy with a magnetocrystalline anisotropy energy of −0.66 J cm −3 and a high Curie temperature of 1369 K, making it a potential candidate material as a rare-earth-free permanent magnet.