Based on the analysis of the crystal and electronic structures of CdTe crystals in the cubic phase cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and by using the hybrid B3LYP functional the temperature dependences of formation energy Delta E, formation enthalpy Delta H, Gibbs free energy Delta G, entropy Delta S, specific heat capacity at constant volume C-V and pressure C-P have been defined. Also, in the work analytical expressions of temperature dependences of the presented thermodynamic parameters have been derived, which have been approximated by quantum-chemical calculation data using the mathematical package Maple 14. The results of ab initio calculations are compared with experimental data. (C) 2014 Elsevier B.V. All rights reserved.