The electronic structure, magnetic properties and phase formation of hexagonal ferromagnetic Fe 3 Sn-based alloys have been studied from first principles and by experiment. The pristine Fe 3 Sn compound is known to fulfill all the requirements for a good permanent magnet, except for the magnetocrystalline anisotropy energy (MAE). The latter is large, but planar, i.e. the easy magnetization axis is not along the hexagonal c direction, whereas a good permanent magnet requires the MAE to be uniaxial. Here we consider Fe 3 Sn 0.75 M 0.25 , where M= Si, P, Ga, Ge, As, Se, In, Sb, Te and Bi, and show how different dopants on the Sn sublattice affect the MAE and can alter it from planar to uniaxial. The stability of the doped Fe 3 Sn phases is elucidated theoretically via the calculations of their formation enthalpies. A micromagnetic model is developed in order to estimate the energy density product (BH) max and coercive field µ 0 H c of a potential magnet made of Fe 3 Sn 0.75 Sb 0.25 , the most promising candidate from theoretical studies. The phase stability and magnetic properties of the Fe 3 Sn compound doped with Sb and Mn has been checked experimentally on the samples synthesised using the reactive crucible melting technique as well as by solid state reaction. The Fe 3 Sn-Sb compound is found to be stable when alloyed with Mn. It is shown that even small structural changes, such as a change of the c/a ratio or volume, that can be induced by, e.g., alloying with Mn, can influence anisotropy and reverse it from planar to uniaxial and back.
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