Underlying mechanism for high-temperature superconductivity in ternary hydride AB2H24
Bowen Jiang, Xin Zhong, Hanyu Liu
DOI 10.1103/7lg7-l3x8 · Physical Review Research
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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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| ThY2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 300 | 300 GPa | unknown |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 286 | 300 GPa | unknown |
| AcSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 276 | 300 GPa | unknown |
| ZrMg2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 267 | 300 GPa | unknown |
| CaZr2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 262 | 300 GPa | unknown |
| ThCa2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 250 | 300 GPa | unknown |
| KTi2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 215 | 300 GPa | unknown |
| CeCa2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 206 | 300 GPa | unknown |
| CeMg2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 300 GPa | unknown |
| AcHf2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 198 | 300 GPa | unknown |
| AcZr2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 197 | 300 GPa | unknown |
| LaZr2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 195 | 300 GPa | unknown |
| ThSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 194 | 300 GPa | unknown |
| LaHf2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 187 | 300 GPa | unknown |
| CeSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 164 | 300 GPa | unknown |
| ThHf2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 148 | 300 GPa | unknown |
| LaTh2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 113 | 300 GPa | unknown |
| CeHf2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 108 | 300 GPa | unknown |
| CeZr2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 107 | 300 GPa | unknown |
| CeTh2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4 | 300 GPa | unknown |
| ThCe2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2 | 300 GPa | unknown |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 316 | 167 GPa | unknown |
| ThY2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 303 | 150 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 150 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 473 | 250 GPa | unknown |
| Li2ScH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 281 | 230 GPa | unknown |
| Li2YH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 285 | 170 GPa | unknown |
| Li2CaH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 330 | 350 GPa | unknown |
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