Unraveling peculiar magnetism and band topology in Mn₃Sb

Magnetic, pseudogap, topological, magnetostructural, and elastic behaviors of Mn 3 Sb have been unraveled. The ferrimagnetism (FIM) is described by localized and delocalized electron magnetism resulting in dif­ferent magnetic moments on Mn atoms, confirming the neutron diffraction data. The identified magne­tostructural properties are due to the non-equivalent Mn atoms in its lowest symmetry structure. The electronic structure is also unique due to variable valance states of Mn atoms. The magnetic moment (4.10 μ_B ) of non-equivalent Mn1 atom is antiparallely aligned with the magnetic moments (2.34 μ _B ) of Mn2 and Mn3 atoms. The estimated Curie temperature, T C , is higher than the room temperature, which may have above the room temperature applications in spintronic devices. The band structure and density of states (DOS) show the characteristics of band topology (opening of a gap in Dirac-like band features) and pseudogap, respectively, around the Fermi level. While expanding the unit cell, the tetragonal FIM ground state

transforms to the cubic primitive FIM phase, however, the contraction transforms it to the L1 ₂ ferromag­ netic (FM) phase. The estimated elastic constants, bulk to shear modulus ratio, and elastic anisotropy factor indicate that Mn 3 Sb exhibits mechanically stable, ductile, and anisotropic behaviors, respectively.