Structural, electronic, elastic and thermodynamic properties of AlSi2RE (REÂ =Â La, Ce, Pr and Nd) from first-principle calculations

► AlSi2Nd has the strongest mechanical behavior among the compounds. ► AlSi2La and AlSi2Nd are brittle while AlSi2Ce and AlSi2Pr are ductile. ► The temperature dependence of the internal energy, free energy, entropy and heat capacity were investigated.