AI-Guided Discovery of Chiral Kagome Materials: Linking Wyckoff Symmetry, Oxidation States, and Electronic Topology
Year: 2025
Type: article
Abstract: 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.
Author: Aldo H. Romero
Institution: West Virginia University
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: diamond
Funders: National Science Foundation, National Aeronautics and Space Administration, State Council of Higher Education for Virginia, West Virginia Higher Education Policy Commission, Nuclear Safety and Security Commission, Division of Materials Research, Office of Advanced Cyberinfrastructure, Office of Experimental Program to Stimulate Competitive Research
Awards: G1453181110, G1693976111, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G2815302120, G3339971651, G3406661761, G3562386289, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, G4248962021, MRI: Acquisition of Dolly Sods GPU Cluster for Accelerated High-Performance Computing and Applications in Machine Learning and Artificial Intelligence in West Virginia, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5212984984, G5367127336, G5464919783, G6115906668, G6121277264, G6128126499, G6965887028, G7187228201, G7713225158, G8174472116, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI
OpenAlex ID: W4415252827
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