Fig. 2. High-throughput screening for HP RSM.

a Formation energies and halide vacancy defect-formation energy of 696 types of candidates. Through four-step screening, the candidates are filtered by 236 possible compositions (yellow), top 22 by defect-formation energy filtering (blue), and top 7 by formation energy and phase filtering (red). The gray circles are excluded candidates due to their positive formation energy. b A vacancy-migration barrier of top seven candidates (IS initial state, TS transition state, FS final state). Schematic structures of c dimer-A₃B₂X₉, d layer-A₃B₂X₉, and (e) ABX₃ (red circle: halide vacancy site, red arrows: vacancy-migration paths). The rectangular boxes in schematic structures are the unit cell of crystal structure.