Metastability and high-$T_{\rm c}$ superconductivity in A15-type ternary hydride YSbH$_{6}$ at moderate pressure

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Authors: Chris J. Pickard, Maélie Caussé, Kieran Bozier, Stefano Racioppi, Peter Ivan Creighton Cooke
Cited by: 1

Abstract

The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical temperatures, though their stabilization typically requires extreme pressures. Here, we report the identification of YSbH6 as a promising superconductor by a multi-stage high-throughput screening on ternary A15-type hydrides, followed by a high-throughput computational search of the Y-Sb-H system, accelerated by ephemeral data derived potentials.The cubic Pm-3 YSbH6 phase exhibits a predicted critical temperature of 118K at 50GPa, among the highest Tc reported to date for an A15-hydride at this pressure. Thermodynamic analysis shows that YSbH6 lies ~100meV/atom above the convex hull at 50GPa, but only 26meV/atom above the hull at 120GPa, suggesting possible metastability and synthesis at similar high pressure conditions. The phase is dynamically stable over a wide pressure range (20-120GPa), displays kinetic stability at 50GPa and elastic stability at 20 and 50GPa, key ingredients for long-lived metastable behaviour at moderate pressures. These results highlight YSbH6 as a benchmark case illustrating the balance between high-Tc performance and limited thermodynamic stability in ternary hydrides, and underscore the importance of combined dynamic, thermodynamic, kinetic and elastic stability analyses for guiding experimental synthesis of metastable superconductors.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
20 February 2026
Document type
Dataset