Machine learning guided discovery of superconducting calcium borocarbides
Chao Zhang, Hui Tang, Chen Pan, Hong Jiang, Huai-Jun Sun, Kai-Ming Ho, Cai-Zhuang Wang
DOI 10.1103/PhysRevB.108.024512 · Physical Review B
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Abstract
Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search for the energetically favorable ternary Ca-B-C compounds. Three layered borocarbides (stable CaBC5 and metastable Ca2BC11 and CaB3C3) are predicted to be phonon-mediated superconductors at ambient pressure. The stable CaBC5 and the low-energy metastable Ca2BC11 (with formation energy only 9.5 meV/atom above the convex hull) have a superconducting Tc of 5.2 and 8.9 K, respectively. While the hexagonal CaB3C3 possesses a Tc of 26.1 K, it is metastable with formation energy of 153 meV/atom above the convex hull. The ML-guided approach opens up a way for greatly accelerating the discovery of new high-Tc superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaBC5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.2 | Pressure unresolved | unknown |
| Ca2BC11 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.9 | Pressure unresolved | unknown |
| CaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26.1 | Pressure unresolved | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
| CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.5 | Pressure not reported | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure not reported | unknown |
| KPbB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 88 | Pressure unresolved | unknown |
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