Structural, elastic, electronic, thermoelectric, and thermodynamic properties of cubic LaMgX₂(X=Cd, Zn, Hg): For sustainable technologies

In this study, we investigate the structural, elastic, electronic, and thermodynamic properties of LaMgX₂ (X = Zn, Cd, Hg) intermetallic hydrides using first-principle calculations based on density functional theory. The compounds exhibit metallic behavior with relatively high bulk moduli, suggesting good mechanical stability. The thermodynamic parameters, such as Debye temperature and entropy, were derived and analyzed to evaluate their thermal stability. Furthermore, the hydrogen storage potential of these compounds was assessed, revealing favorable characteristics for reversible hydrogen absorption and desorption. In addition, their thermoelectric properties were investigated by evaluating key indicators such as the Seebeck coefficient, electrical conductivity, and the electronic contribution to thermal conductivity. These insights into energy transport behavior further support their multifunctional potential. Overall, these findings highlight the potential of LaMgM₂ hydrides as promising candidates for hydrogen storage applications, especially in energy-efficient technologies.