Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
This first-principles study predicts that the quaternary hydride LiMgZr2H12 is a mechanically and dynamically stable superconductor with a critical temperature of 72.76 K at ambient pressure (enhanced to 77.3 K at 10 GPa) and a high gravimetric hydrogen storage capacity of 5.36 wt%, making it a promising candidate for both ambient-condition superconductivity and hybrid hydrogen storage applications.