Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully
evaluated and published crystal structure data, mostly obtained from experimental results …

Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …

The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …

The lanthanum-hydrogen system has attracted significant attention following the report of
superconductivity in LaH10 at near-ambient temperatures and high pressures. Phases other …

We examine the effects of the low-level substitution of S atoms by C and Si atoms on the
superconductivity of H 3 S with the I m 3¯ m structure at megabar pressures. The hole …

Rare-earth (RE) superhydrides have great potential as high-temperature superconductors,
with recent discoveries almost achieving room-temperature superconductivity in …

New stable phase thorium decahydride Fm 3̅ m-ThH10, a high-temperature
superconductor with TC up to 241 K (− 32° C), critical field HC up to 71 T, and …

Hydrogen, the lightest element in the periodic table, has been predicted to metalize under
extreme compression. Metallic hydrogen is believed to be a room-temperature …

Superhard materials are of great interest in various practical applications, and an increasing
number of research efforts are focused on their development. In this article, we demonstrate …