Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides

► There are no reports on lattice vibrations of Lu2(Fe, T)17 (T = Mn, Ru) and their hydrides. ► The phase stability and site preference are evaluated first for the complex structures of Lu2(Fe, T)17 (T = Mn, Ru) and their hydrides. ► The lattice inversion method to obtain the interatomic pair potential is the unique one.