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 new layered borocarbides (stable CaBC5 and metastable Ca2BC11 and CaB3C3) are predicted to be phonon-mediated superconductors at ambient pressure. The hexagonal CaB3C3 possesses the highest Tc of 26.05 K among the three compounds. The {\sigma}-bonging bands around the Fermi level account for the large electron-phonon coupling ({\lambda} = 0.980) of hexagonal CaB3C3. The ML-guided approach opens up a way for greatly accelerating the discovery of new high-Tc superconductors.
@article{arxiv.2303.09342,
title = {Machine learning guided discovery of superconducting calcium borocarbides},
author = {Chao Zhang and Hui Tang and Chen Pan and Hong Jiang and Huai-Jun Sun and Kai-Ming Ho and Cai-Zhuang Wang},
journal= {arXiv preprint arXiv:2303.09342},
year = {2023}
}