AI-Guided Discovery of Chiral Kagome Materials: Linking Wyckoff Symmetry, Oxidation States, and Electronic Topology

We present a systematic screening of binary compounds crystallizing in chiral space group P6222, targeting candidate chiral Kagome metals. By combining Wyckoff-resolved site analysis with Shannon ionic radii and oxidation states, we link atomic size/valence to preferred Wyckoff positions—especially the 3d site that forms Kagome planes. Across >300 structures, smaller cations favor the 3d site, while larger ions occupy peripheral sites (3c, 6j). Contrasting Ca- vs. Ir-based prototypes reveal divergent magnetic ground states and distinct spin–orbit responses despite identical symmetry, underscoring how local coordination governs electronic topology. These results provide design rules for engineering new chiral Kagome materials that rival canonical systems such as Fe3Sn2 and CoSn.