A novel MgHe compound under high pressure

Abstract Helium, with a full-shell electronic structure, is the most inert element in the periodic table at atmospheric pressure. The study of the reaction between helium and other non-noble-gas element as well as the relevant compounds has attracted great attention in the fields of chemistry, physics, materials, and planetary science. In this work, we found a stable compound of MgHe with P 6 3 / mmc symmetry at pressures above 795 GPa within zero point energy. Thermodynamic stability calculations of P 6 3 / mmc phase at high temperatures and pressures indicate that this structure may exist in the interior of the super-Earth and Neptune. Our further simulations on the electron localization function and Bader analysis show that the predicted compound is an electride with -1.093e in the quantized interstitial quasiatom (ISQ) orbitals, which are localized at interstitial sites in the crystal lattice. Our work provides a theoretical basis for studying the physical and chemical properties of MgHe and the existence of MgHe in gaseous planets.