Structural stability of the D8mD8m- Ti5Sn2Si compound

The formation energy of the D8mD8m- Ti5Sn2Si compound is calculated employing electronic density-functional theory (DFT) using pseudopotentials constructed by the projector augmented waves (PAW) method in the generalized gradient (GGA) approximation for the exchange and correlation energy. The D8mD8m- Ti5Sn2Si compound is stable and the calculated lattice parameters are in good agreement with the experimental values.

► Ab-initio calculations confirm the stability of the ternary D8mD8m- Ti5Sn2Si compound.
► The environment of each atom and the density of states in D8mD8m- Ti5Sn2Si are discussed.
► The enthalpy of formation of D8mD8m- Ti5Sn2Si is predicted.