Strategic Screening of Ternary Hydrides for High‐Temperature Superconductivity

ABSTRACT The pursuit of room‐temperature superconductivity has increasingly focused on hydrogen‐rich compounds, where high‐frequency hydrogen vibrations foster strong electron–phonon coupling, and dense crystalline phases under high pressure enable exceptional electronic properties. While binary hydrides such as H 3 S and LaH 10 represent landmark successes, recent evidence suggests that ternary hydrides can achieve high‐temperature superconductivity at substantially lower pressures, often with enhanced stability. Motivated by this potential, we perform a systematic computational screening of ternary hydrides. By integrating statistical insights from superconducting databases with empirical design principles based on hydrogen content, atomic mass ratio, and electronegativity, we efficiently navigate a vast chemical space. From an initial set of 261,532 A‐B‐H compositions, our algorithm identifies 3,453 candidates satisfying optimal descriptors criteria. This set includes 56 known superconductors, thereby validating the method, and 3,397 novel predictions. A subsequent refinement based on chemical feasibility narrows the list to 543 high‐priority novel candidates with the greatest potential for high‐ T c superconductivity. Notably, several compositions from our predicted set, including MgZrH 12 , LuCaH 12 , and BCaH 8 , have been independently confirmed by recent first‐principles calculations, underscoring the predictive power of our approach.