High-throughput discovery of room-temperature superconductors among complex ternary clathrate hydrides
Tiancheng Ma, Zihan Zhang, Decheng An, Shuting Wu, Tian Cui, Defang Duan
DOI 10.1103/ckk3-mwqq · Physical Review B
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Abstract
After the decade-long exhaustive study of binary high-Tc superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted room-temperature superconductors. This task, however, presents a formidable challenge due to enormous demands on computational resources. Here, we devise an efficient high-throughput approach using keen material insights and a self-built database to screen for robust ternary hydrides in clathrate structures, which were proven to host the highest Tc in binary hydrides, and to estimate Tc by a reliable empirical formula. This approach has made it possible to uncover a diverse set of complex multiple-hydrogen-cage ternary hydrides hosting near or above-room-temperature Tc, which are beyond the reach of prevailing structure search methods. Using self-built databases and empirical models, in this study, we open a fresh avenue to enable and accelerate the discovery of promising room-temperature superconductors among unprecedented complex clathrate hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 200 | 200 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 210 | 172 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 250 | 190 GPa | unknown |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 243 | 182 GPa | unknown |
| (La,Y)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 253 | 183 GPa | unknown |
| (La,Ce)H9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 176 | 100 GPa | unknown |
| Ca3LiH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 51 | Pressure not reported | unknown |
| CeLi2H17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 14 | Pressure not reported | unknown |
| Ca3LiH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 97 | 200 GPa | unknown |
| Ca3MgH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 223 | 200 GPa | unknown |
| Sr3LiH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 79 | 200 GPa | unknown |
| Sr3MgH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 166 | 200 GPa | unknown |
| Sr3CaH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 197 | 300 GPa | unknown |
| Sr3YH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 184 | 300 GPa | unknown |
| La3LiH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 95 | 200 GPa | unknown |
| La3MgH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 135 | 200 GPa | unknown |
| Na3ScH23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 289 | 320 GPa | unknown |
| LaLi2H17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 108 | 200 GPa | unknown |
| YLi2H17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 156 | 160 GPa | unknown |
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