Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Anti-Perovskites

Pol Benítez, Cibrán López, Cong Liu +4

Silver-based chalcohalide anti-perovskites (CAP), Ag${}_3$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrationa…