High pressure phase transition of Ce–La alloy from first-principles calculations

•The γ–α isostructural and α-bct phase transition of Ce–La alloy were predicated.•The magnetism disappears in γ–α transition, accompany with the volume collapse.•The high pressure structural parameters of bct phase were predicted.•The γ–α transition pressure increases with increasing temperature and La content.

We report the γ–α isostructural transition and α-bct phase transition in Ce–La alloy under pressure within the generalized gradient approximation plus on-site Coulomb interaction (GGA + U) method. The equation of state and volume collapse transition between γ and α phases were predicted. By using quasi-harmonic Debye model, we obtained the γ–α transition boundary. The predicted γ–α transition pressures increase with the increasing temperature and the increasing La concentration in the Ce–La alloy.