First-principles calculations and thermodynamic modeling of Cs–In system

Abstract Thermodynamic description of the Cs–In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn 3 and Cs 2 In 3 are predicted to be −14.76 and −16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs–In system have been evaluated. The calculated phase diagram of the Cs–In system is compared with the experimental one showing good agreement with each other.