Using crystal structure prediction and first-principles calculations, we show that the Li-Xe system exhibits diverse structural, electronic, and dynamical behaviors under pressure. Lithium-rich phases display electride character, with interstitial electrons dominating the states at the Fermi level, leading to metallicity and phonon-mediated superconductivity with superconducting transition temperatures of approximately 9–14 K. In contrast, xenon-rich phases transition into a superionic state at elevated temperatures, characterized by Li ions becoming increasingly mobile within a rigid Xe lattice before melting at higher temperatures. These results reveal the dual nature of Li-Xe compounds, combining interstitial electron driven superconductivity at low temperatures with ion diffusion mediated superionicity at high temperatures, providing insights into noble-gas chemistry under extreme conditions and potential implications for planetary interiors.

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• Crystal structure
• High-pressure studies
• Noble metals
• Density functional calculations