“…The known materials (K 2 PbO 3 , Rb 2 PbO 3 , K 2 TiS 3 , Cs 2 ZrSe 3 , etc.) are oxides, sulfides, and selenides that have already been synthesized and characterized using a variety of methods that include molten hydroxide fluxes [62], high-temperature ampule reactions [61], solid-state calcination [74], hydrothermal growth [75], and sol-gel reactions [73], and whose functional properties as FE and AFE materials has previously gone overlooked. The main goals of this study are to (a) develop methodology for future high-throughput studies, (b) more fully map out the potential energy landscape of antipolar and polar A 2 BX 3 compositions, (c) predict new semiconductive AFE and FE materials that are yet to be synthesized, and (d) investigate the effects of compositional tuning on known structures.…”