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A Z1-type Fe 3 Pd alloy with negative enthalpy of formation at ambient pressure has been discovered recently, however, its physical properties under high pressures remain unclear. In this work, the effect of pressure on the magnetic, electronic, lattice dynamic, mechanical and thermal properties of the Z1-Fe 3 Pd are investigated thoroughly by the first-principles methods. Under high pressures, the Z1-Fe 3 Pd are energetically favorable compared to other types Fe 3 Pd structures. A pressure-induced magnetic phase transition from ferromagnetic (FM) to ferrimagnetic (FIM) state are found, and the FM and FIM states are dynamically and mechanically stable under high pressures. The electronic density of states for both the FM and FIM states are analyzed to understand their magnetism. These two magnetic configurations are ductile, but their elastic properties and anisotropy are quite different. Additionally, the FM and FIM states have high uniaxial magnetocrystalline anisotropy, the FM state is a semi-hard magnet, and the FIM state undergoes a transition from hard magnet to semi-hard magnet with pressure. Finally, the volume and linear thermal expansion coefficients under high pressure are calculated, and the anisotropy of thermal expansion is also discussed in detail. • A stable Fe 3 Pd structure under high pressure is discovered for the first time. • The pressure-induced magnetic phase transition from ferromagnetic to ferrimagnetic state is determined. • The structural stability is verified by formation enthalpy, phonon and elastic. • Elasticity, thermal expansion and their anisotropies are investigated. • Ferrimagnetic state transforms from a hard magnet to a semi-hard magnet under high pressure. [ABSTRACT FROM AUTHOR]