Potential Room Temperature Superconductivity in Clathrate Lanthanide/Actinides Octadechydrides at Extreme Pressures

Abstract Atomic metallic hydrogen (AMH) hosting high-temperature superconductivity has long been considered a holy grail in condensed matter physics and attracted great interest, but attempts to produce AMH remain in intense exploration and debate. Meanwhile, hydrogen-rich compounds known as superhydrides offer a promising route toward creating AMH-like state and property, as showcased by the recent prediction and ensuing synthesis of LaH10 that hosts extraordinary superconducting critical temperatures (Tc) of 250-260 K at 170-190 GPa. Here we show via advanced crystal structure search a series of hydrogen-superrich clathrate compounds MH18 (M: rare-earth/actinide metals) comprising H36-cage networks, which are predicted to host Tc up to 329 K at 350 GPa. An in-depth examination of these extreme superhydrides offers key insights for elucidating and further exploring ultimate phonon-mediated superconductivity in a broad class of AMH-like materials.