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Underlying mechanism for high-temperature superconductivity in ternary hydride AB2H24

Bowen Jiang1,2, Xin Zhong1,*, and Hanyu Liu1,2,3,†

  • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
  • 2State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
  • 3International Center of Future Science, Jilin University, Changchun 130012, China

  • *Contact author: zx777@jlu.edu.cn
  • †Contact author: hanyuliu@jlu.edu.cn
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Phys. Rev. Research 7, 023296 – Published 23 June, 2025

DOI: https://doi.org/10.1103/7lg7-l3x8

Abstract

Recent studies have highlighted the potential for achieving room-temperature superconductivity in the clathrate hydride prototype AB2H24 with the P6/mmm space group symmetry. To investigate the underlying superconducting mechanism for this class of frameworks, we performed comprehensive first-principles calculations by systematically substituting metal elements from groups I to IV of the periodic table. The results identify 21 dynamically stable compounds at 300 GPa, exhibiting an extraordinary variation in superconducting critical temperatures (Tc), ranging from 276 K in AcSc2H24 to 2 K in ThCe2H24. Through detailed structural analysis, we proposed two key model parameters, Scouple and coupling strength (CS), to elucidate the strong correlation with superconducting properties (showing correlation coefficients of 0.87 and 0.93 with respect to Tc). These model parameters are further demonstrated to be extendable for other clathrate-type hydrides, such as Li2MH16/17 and binary superhydrides MH6, MH9 and MH10. The proposed CS shows strong predictive capability, achieving an overall correlation coefficient of 0.85 across different clathrate hydride systems. These findings provide insights into the fundamental mechanisms governing the superconducting properties of clathrate hydrides, offering useful guidance for future superconductor design.

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Phys. Rev. Research 7, 023296– Published 23 June, 2025
  • Received 11 March 2025
  • Accepted 10 June 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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