Metastability and high-$T_{\rm c}$ superconductivity in A15-type ternary hydride YSbH$_{6}$ at moderate pressure
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 YSbH$_{6}$ 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 $Pm\Bar{3}$ YSbH$_{6}$ phase exhibits a predicted critical temperature of 118\,K at 50\,GPa, among the highest $T_{\rm c}$ reported to date for an A15-hydride at this pressure. Thermodynamic analysis shows that YSbH$_{6}$ lies $\sim$100\,meV/atom above the convex hull at 50\,GPa, but only 26\,meV/atom above the hull at 120\,GPa, suggesting possible metastability and synthesis at similar high pressure conditions. The phase is dynamically stable over a wide pressure range (20--120\,GPa), displays kinetic stability at 50\,GPa and elastic stability at 20 and 50\,GPa, key ingredients for long-lived metastable behaviour at moderate pressures. % These results highlight YSbH$_{6}$ as a benchmark case illustrating the balance between high-$T_{\rm c}$ 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.
Authors
- Christopher Pickard
- Peter I. C. Cooke (ORCID: https://orcid.org/0000-0002-9977-9194)
- Maélie Caussé (ORCID: https://orcid.org/0000-0002-8225-6194)
- Kieran Bozier
- Stefano Racioppi
Publication Details
- Journal
- Apollo (University of Cambridge)
- Published
- 2026-02-21
- DOI
- https://doi.org/10.17863/cam.127571
- Primary Topic
- High-pressure geophysics and materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00