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The nanoparticle Co3Si (P63/mmc) displays remarkable magnetism [Appl. Phys.Lett. 108, 152406 (2016)], we thus searched cobalt silicides and several phasesare searched including a Cmcm with 60 meV/atom lower than that of P63/mmc. Alower-energy Co R3m (-7.03 eV/atom) is predicted, whose energy is higher thanthat of known P63/mmc (-7.04 eV/atom) but is lower than that of Fm3m (-7.02eV/atom). Three small-magnetism low-energy Fe5Si3 structures are searched withenergies 30 meV/atom lower than that of experimental P63/mcm. The stronglattice shape dependence of magnetocrystalline anisotropy energy (MAE) isstudied through X5Si3 (X=Mn, Fe, Co). The building-block shape and energy orderof cobalt silicide is dominated by Co P63/mmc, Fm3m , R3m , respectively. TheCo3C and Co3Sn have positive formation of energy, thus only Co3Ge has similarstructures with those of counterparts of Co3Si. Several low-energy perfect ornearly-perfect easy-axis/plane MAE Mn3Si, Mn5Si2, and Mn5Si3 structures aresearched and present important application, as is also the case inGe-containing counterparts. A structure I4122 with energy 300 meV/atom lowerthan that of experimental Mn5Si3 P63/mcm is searched

Predicting synthesizable cobalt and manganese silicides, germanide with desirable magnetic anisotropy energy