Abstract
<title>Abstract</title> <p> This work aims to explore the structural, mechanical, electronic, optical, and thermoelectric properties of the inverse Heusler alloy Li <sub>2</sub> AgAl via ab-initio DFT calculations integrated with the semiclassical Boltzmann transport model. The GGA and HSE approximations were employed to describe the exchange–correlation potential. The results confirm that Li <sub>2</sub> AgAl is thermodynamically and dynamically stable in the inverse Heusler structure and retains its thermal stability up to T = 2000 K. Mechanical analysis indicates a relatively high Young’s modulus, suggesting a rigid nature of the alloy. Electronic structure calculations reveal metallic behavior. The optical analysis shows metallic characteristics with strong absorption in the ultraviolet region. Regarding thermoelectric behavior, Li <sub>2</sub> AgAl exhibits a p-type dominant response associated with relatively high Seebeck coefficient and electrical conductivity. Overall, the results provide insight into the fundamental physical properties of Li <sub>2</sub> AgAl and may be useful for further investigations of inverse Heusler alloys in energy-related and optoelectronic applications. </p>