Prediction of the Xe-He binary phase diagram at high pressures

- The hitherto unknown binary Xe-He phase diagram was investigated.
- One energetically stable stoichiometry of XeHe2 adopts AlB2-type structure.
- The phase transition sequences of XeHe2 are distinct from those in NeHe2 and ArHe2.
- Our work gives an opportunity to understand the structure and property of the Xe-He solid.