First-principles investigation of mechanical and thermodynamic properties of the rare earth intermetallic YbAl3 under pressure

► We studied the mechanical and thermodynamic properties of YbAl3 under pressure. ► YbAl3 is mechanically, dynamically and thermodynamically stable under pressure. ► Al atoms play more important role than Yb in the performance changes under pressure. ► The isochoric and isobaric heat capacities have been predicted.