Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights

Abstract

Molecular hydrides have attracted relatively less attention in the search for high Tc superconductors because their hydrogen quasi-molecular units tend to be electronically inactive for superconductivity. In contrast, hydrogen rich compounds under high pressure have been widely considered strong candidates for achieving room-temperature superconductivity. However, their dependence on extreme pressure conditions significantly constrains their practical applicability. This work investigates hydrogen-rich superconducting materials that may be stable under ambient pressure conditions. Motivated by recent studies on the MgZrH2n family, a LiMgZr2H12 structure with Pmmm symmetry was designed. The mechanical, thermodynamic, and dynamical stability of the compound, together with its electronic and optical properties, were systematically investigated using first-principles calculations. Li doping in LiMgZr2H12 significantly increases the hydrogen derived contribution near the Fermi level (EF) and strengthens the electron-phonon coupling constant (λ) compared with MgZrH6. LiMgZr2H12 exhibits a critical temperature of 72.76 K at ambient pressure, which is further enhanced by applying pressure. At 10 GPa the critical temperature increases to 77.3 K. Elastic property analysis shows that the material remains mechanically stable over the pressure range studied (0-10 GPa). It also behaves like a ductile material suitable for current carrying applications. The material has a high machinability index, which is much higher than that of stainless steels. In addition, LiMgZr2H12 exhibits a gravimetric hydrogen storage capacity of 5.36 wt%, indicating its potential as a promising candidate for hybrid hydrogen storage technologies. This work offers a new direction for designing high-Tc hydrides at ambient conditions.