In general, heavy elements contribute only to acoustic phonon modes, which are less important for the superconductivity of hydrides. However, it was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H3S–Xe system, a novel H3SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H3SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H3SXe phase with a similar structural feature as that of Im-3m-H3S is a potential high-temperature superconductor with a Tc of 89 K at 240 GPa. The Tc value of H3SXe is lower than that of H3S at high pressure. The “H3S” host lattice of Pm- 3m-H3SXe is a crucial factor influencing the Tc value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the Tc value linearly increases in the H3S–noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.
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