Current research continuously discovers new superionic phases and provokes extensive discussion, but remains confronted with several key questions. For instance, do other hybrid states exist during the transition from solid to superionic to liquid? How do high temperature and pressure synergistically influence these states? Here, we perform a systematic investigation of the structural evolution and physical properties of ${\mathrm{Li}}_x\mathrm{Ga}$ $(x=1–8)$ compounds between 0 and 100 GPa using crystal structure prediction, first-principles calculations, and deep potential molecular dynamics simulations. Our findings reveal that when the Li atom concentration exceeds twice that of Ga, Li sublattices undergo melting, thereby inducing the emergence of a superionic state. During this process, the hybrid state arising from the premelting phenomenon is identified. While the pressure did not change the phase sequence of solid-hybrid-superionic-hybrid-liquid, it significantly affected the stable regions of each state. Furthermore, we calculated the superconductivity of ${\mathrm{Li}}_x\mathrm{Ga}$ $(x=1–2)$ from 0 to 50 GPa, exploring the intrinsic mechanisms underlying their pressure dependence. Finally, we constructed a pressure-temperature phase diagram for ${\mathrm{Li}}_x\mathrm{Ga}$ $(x=2, 4)$ within 0–5 GPa and 0–1200 K. This provides a theoretical insight into the correlation of physical properties in the other Li-based compounds over a broad range of temperatures and pressures.

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• Electronic structure
• Hardness
• Phase diagrams
• Phase transitions
• Pressure effects
• Structural properties
• Superconductivity
• Thermal properties
• Intermetallic compounds
• Ab initio molecular dynamics
• Deep learning
• Density functional calculations