Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials

Candidates for new thermoelectric and superconducting materials, which have narrow band gaps and flat bands near band edges, were searched by high-throughput first-principles calculation from an inorganic materials database. The synthesized SnBi2Se4 among the target compounds showed a narrow band gap of ∼200 meV and a thermal conductivity of ∼1 W·K−1·m−1 at ambient pressure. The sample SnBi2Se4 showed a metal-insulator transition at 11.1 GPa, as predicted by theoretical estimation. Furthermore, two pressure-induced superconducting transitions were discovered under 20.2 and 47.3 GPa. The data-driven search is a promising approach to discovering new functional materials.