High-throughput design of 2D Kagome metals: A multi-property study

We present a high-throughput density functional theory (DFT) investigation of the structural, mechanical, magnetic, and electronic properties of two-dimensional Kagome monolayers with the general formula XY 6 Z 6 , where X = Sc, Y, Ca; Y = V, Nb, Ta, Ti, Cr; and Z = C, Si, Ge, Sn, Pb, In, Sb. Out of 105 candidate compounds generated via isoelectronic substitution, 74 satisfy Born’s criteria for mechanical stability, and a significant fraction exhibit negative or near-zero formation energies, indicating thermodynamic viability. Magnetic ground state analysis reveals that 54 of these stable materials favor ferromagnetic (FM) ordering and 20 favor antiferromagnetic (AFM) configurations, driven by a combination of direct exchange between Y-site transition metals and superexchange interactions mediated by Z-site nonmagnetic atoms. FM ordering is especially favored in compounds containing Nb or Ta at the Y site and In or Sb at the Z site, while carbon-based structures consistently stabilize in AFM states. The six most stable monolayers, identified through concurrent thermodynamic and mechanical screening, exhibit spin-polarized metallic behavior with dominant Y-site d -orbital character near the Fermi level and appreciable Z-site p -orbital contributions in the valence band. These results establish 2D XY 6 Z 6 Kagome compounds as promising candidates for spintronic and quantum materials applications and demonstrate a scalable computational framework for accelerated discovery of low-dimensional magnetic systems.