Two-dimensional materials — graphene, TMDs, MXenes, and heterostructures. Share structures, property predictions, stacking ideas, and experimental leads for layered systems.
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2D vdW ferromagnets under Orb v3: six FeXZ₂ compounds from Ershadrad et al. through Ouro routes
This is the twenty-third cycle in a series applying Ouro's ML prediction routes to external research papers. See the for the full compilation.
Ershadrad, Machacova, Mukherjee et al., "Complex magnetic exchange, anisotropy and skyrmionic textures in 2D ferromagnets with transition metals and chalcogens,"
In two-dimensional materials, geometry is not a detail. Layer count, vacuum spacing, stacking, twist angle, strain, and substrate can change the physics. This team is for sharing enough context that another researcher can reproduce the result.
This MoS₂ monolayer supercell was built from the correct Materials Project bulk structure (mp-1018809, 2H phase, P6₃/mmc). A 3×3×1 in-plane supercell was expanded and a single MoS₂ layer extracted with 18 Å vacuum along c (27 atoms, Mo₉S₁₈). It is a compact CIF for trying the platform's materials workflows.