Theoretical study of structural, mechanical, electronic, magnetic and thermodynamic properties of Cu2MnAl-type Fe2YAl (Y = Cr, Mo and W) full-Heusler alloys

•Considering the structural stability of the Fe2YAl (Y = Cr, Mo and W) full-Heusler alloys in the NM and the FM states, it is found that the structure in the FM state is the most stable.•The mechanical properties of the alloy were studied by the stress-strain method, and it was found that they all have ductile. And all have elastic anisotropy.•Through the calculation of the band structure and the density of states (DOS), it is found that these alloys are all magnetic and metallic.•The study of magnetic properties showed that Fe2CrAl belongs to general ferromagnetic materials, while Fe2MoAl and Fe2WAl belong to typical ferromagnetic materials.•The effect of pressure on Cv smaller than Cp. Fe2CrAl has the largest thermal expansion coefficient α. The Fe2CrAl full-Heusler alloy had the highest strength and hardness at T = 0 K and P = 0 GPa.