A New Family of 2D Tungsten–Group-13 Monolayers Exhibiting Antiferromagnetic and Ferromagnetic

This dataset contains the complete set of VASP 6.3.0 input and output files supporting the prediction of the novel two-dimensional tungsten–group-13 monolayers (WX3, where X = Ga, In, Tl) presented in the associated paper. It encompasses the computational workflow including geometry relaxations, self-consistent field calculations, and non-self-consistent band structure and density of states computations, all performed using the GGA-PBE+U functional with spin–orbit coupling to accurately model the electronic and magnetic properties. The data directly demonstrates the stable structures, intrinsic ferromagnetic and antiferromagnetic order, and the key finding of giant magnetic anisotropy energy (MAE), calculated from total energy differences for specific magnetization axes. The provided results also include the estimated magnetic critical temperatures (Curie/Néel temperatures), which were determined by parameterizing a Heisenberg spin model with our DFT-calculated exchange constants and solving it using Monte Carlo simulations. This dataset is structured by material and calculation type to enable full verification, reproduction, and further exploration of these 2D magnetic systems.