Abstract
Binary solid noble gases have great applications and are considered as model systems for understanding the van der Waals interactions. The hitherto unknown binary Xe–He phase diagram was investigated through a first-principles swarm structural search. One energetically stable stoichiometry of XeHe2, adopting a hexagonal AlB2-type structure, is identified. The structure and phase transition sequence of XeHe2 are distinct from those in NeHe2 (MgZn2→MgCu2) and ArHe2 (MgCu2→AlB2-type). Moreover, pressure-induced electronic properties of XeHe2 are in sharp distinction with NeHe2, while similar to ArHe2. Our work enables a potential opportunity for understanding the structure and property of the binary Xe–He solid.
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