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Metallic Icosahedron Phase of Sodium at Terapascal Pressures

Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4 structures remain unexplored, but they are important for addressing the question of the pressure at which Na reverts to a metal. Here we report the reentrant metallicity of Na at the very high pressure of 15.5 terapascal (TPa), predicted using first-principles structure searching simulations. Na is therefore insulating over the large pressure range of 0.2-15.5 TPa. Unusually, Na adopts an oP8 structure at pressures of 117-125 GPa, and the same oP8 structure at 1.75-15.5 TPa. Metallization of Na occurs on formation of a stable and striking body-centered cubic cI24 electride structure consisting of Na12 icosahedra, each housing at its center about one electron which is not associated with any Na ions.