Structure and thermodynamic studies of the LaMgNi4 compound and its hydrides by density functional theory

► Structure and thermodynamics of LaMgNi4 and its hydrides are theoretically studied. ► Stability of the hydrides has an order of γ-LaMgNi4H7 > α-LaMgNi4H > β-LaMgNi4H4. ► LaMgNi4 is theoretically proved to be a promising hydrogen storage candidate.