Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure

TL;DR

This study identifies YSbH6 as a promising high-temperature superconductor with a critical temperature of 118 K at 50 GPa, demonstrating metastability and stability over a wide pressure range, advancing the understanding of ternary hydride superconductors.

Contribution

The paper introduces a multi-stage high-throughput computational approach to discover metastable high-Tc superconducting ternary hydrides, specifically YSbH6, balancing high performance with stability considerations.

Findings

YSbH6 exhibits a Tc of 118 K at 50 GPa.

YSbH6 is metastable but dynamically and elastically stable over 20-120 GPa.

Metastability suggests potential for synthesis under high-pressure conditions.

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 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.