Crystal Structures and Electronic Properties of Cesium Xenides at High Pressures

The discovery of chemical reactivity of the noble-gas Xe at high pressure has reignited great interest in Xe-containing compounds. Here, we have extensively explored the Cs–Xe system at high pressure using the effective CALYPSO algorithm in combination with first-principles calculations. Strikingly, our results show that the stoichiometries of CsXe4, CsXe3, CsXe2, CsXe, Cs2Xe, Cs3Xe, and Cs4Xe have stability regimes on the phase diagram. A sequence of stable Cs–Xe compounds identified all exhibit metallic behaviors with several bands crossing the Fermi level. Our findings put forward further understanding of the crystal structures and electronic properties of Cs–Xe compounds at high pressures.