Finding viable superconducting materials is of interest to the physics community, as the superconductors are the playground for manifesting many appealing quantum phenomena. In this paper, we exemplify an end-to-end materials discovery toward ${\mathrm{MgB}}_2$-like superconductors, starting from data-driven compound screening to experimental materialization. In addition to the known superconducting compounds, ${\mathrm{CaB}}_2 (T_c=9.4–28.6\mathrm{K}), {\mathrm{SrGa}}_2 (T_c=0.1–2.4\mathrm{K}), {\mathrm{BaGa}}_2 (T_c=0.3–3.3\mathrm{K}), {\mathrm{BaAu}}_2 (T_c=0.0–0.5\mathrm{K})$, and ${\mathrm{LaCu}}_2 (T_c=0.1–2.2\mathrm{K})$ are discovered, out of ∼182 000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with ${\mathrm{MgB}}_2$. Moreover, ${\mathrm{BaGa}}_2$ is experimentally synthesized and measured to confirm that the compound is a Bardeen-Cooper-Schrieffer superconductor with $T_c=0.36\mathrm{K}$, in good agreement with our theoretical predictions. In this paper, we provide a study for the ${\mathrm{MgB}}_2$-like superconductors and showcase that it is feasible to discover materials via a data-driven approach.

• Received 24 February 2022
• Accepted 7 June 2022

DOI:https://doi.org/10.1103/PhysRevB.105.214517