High temperature superconductivity of quaternary hydrides XM3Be4H32 (X, M = Ca, Sr, Ba, Y, La, Ac, Th) under moderate pressure

Abstract

The compressed hydrogen-rich compounds have received extensive attention as promising candidates for room temperature superconductivity, however, the high pressure required to stabilize such materials hinders their wide practical application. In order to search for potential superconducting hydrides that are stable at low pressures, we have investigated the crystal structures and properties of quaternary hydrides, XM3Be4H32 (X, M = Ca, Sr, Ba, Y, La, Ac, Th) via first-principles calculations. We identified nine dynamically stable quaternary hydrides at 20 GPa. Strikingly, their superconducting transition temperatures (Tc) are much higher than that of liquid nitrogen, especially CaTh3Be4H32 (124 K at 5 GPa), ThLa3Be4H32(134 K at 10 GPa), LaAc3Be4H32 (135 K at 20 GPa) and AcLa3Be4H32 (153 K at 20 GPa) exhibit outstanding superconductivity at mild pressures. Metal atoms acting as pre-compressors donate abundant electrons to hydrogen, weakening the H–H covalent bond and thus facilitating the metallization of the hydrogen sublattice. At the same time, the appropriate combination of metal elements with different ionic radius and electronegativity can effectively tune the electronic structure near the Fermi level and improve the superconductivity. Molecular dynamics simulations reveal that these quaternary hydrides remain thermodynamically stable in the experimental acceptable pressure range (above 50 GPa). These findings fully reveal the great promise of hosting high-temperature superconductivity of quaternary hydrides at moderate pressures and will further promote related exploration.