Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure
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| Format: | Preprint |
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2025
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| _version_ | 1866914216728854528 |
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| author | Caussé, Maélie Bozier, Kieran Cooke, Peter I. C. Racioppi, Stefano Pickard, Chris J. |
| author_facet | Caussé, Maélie Bozier, Kieran Cooke, Peter I. C. Racioppi, Stefano Pickard, Chris J. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_19901 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure Caussé, Maélie Bozier, Kieran Cooke, Peter I. C. Racioppi, Stefano Pickard, Chris J. Superconductivity Materials Science 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. |
| title | Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2512.19901 |