The search for the ground state structures and their energies such as those devised from crystal chemistry rationale, is a prerequisite to discriminate stable from unstable chemical systems prior to further investigations of the physical properties. Such a task is best carried within quantum mechanical computations based on the DFT . In present work, our investigations, were carried out using the Vienna Ab initio Simulation Package (VASP) code and the built-in projector augmented wave (PAW) method considering atomic potentials. The DFT exchange-correlation XC effects were considered within the generalized gradient approximation (GGA) found herein to perform like more sophisticated hybrid functionals as the GGA-HSE06 .