High-temperature superconductivity in quinary clathrate hydrides under pressure
Phys. Rev. B 112, 054516 – Published 27 August, 2025
DOI: https://doi.org/10.1103/4hr1-vcvk
Abstract
The search for high-temperature superconductivity among pressure-stabilized hydrides has received great interest since theory-directed clathrate hydrides, such as , and , were synthesized and shown to exhibit a superconducting critical temperature () above 200 K. However, further tuning the superconductivity and stability of these prominent hydrides to enhance their applicability remains a significant challenge. Here, taking the sodalitelike clathrate prototype (, Y, etc.) as an example, we investigate the stability and superconductivity of multicomponent metal hydrides containing four different metal atoms per structure. High-throughput simulations of 1820 quinary hydrides, with initial symmetry of and varying metal atoms (, and ), were conducted. The results identified 119 dynamically stable structures at 300 GPa, with 67 exhibiting superconductivity exceeding 200 K, and 20 having values above 260 K. Notably, is predicted to approach room temperature at 250 GPa. Both configurational and vibrational entropy are crucial for stabilizing these alloys. , and were computed to be thermodynamically stable, making them promising candidates for experimental synthesis. These quinary superconducting hydrides may facilitate the realization of very high-temperature superconductors being stable over a broader range of conditions than binary or ternary systems.