Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of [Formula: see text]. The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the [Formula: see text] structure is thermodynamically and dynamically stable. This remarkable result of the [Formula: see text] structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ([Formula: see text]) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-[Formula: see text] of 132 K.
© 2021. The Author(s).