We further investigated the structures' magnetic behavior starting from their pre-optimized geometries (obtained from the discussion above). In order to find the most stable magnetic structure at each transition metal concentration, we tested all magnetic states that were compatible with the P6m2 symmetry of the system. These magnetic states include NM, FM, and AFM/FiM configurations for some structures. Table in the supplementary information shows the different magnetic configurations tested at each TM concentration. For every magnetic configuration, we ran one single-point energy (self consistent field) calculation on the pre-optimized geometries, where the TM magnetic states were spin-locked for the first 10 iterations of the cycle. After the single-point calculations, if an AFM, FiM, or NM structure was more energetically favorable than its initial FM configuration, we computed another geometry optimization for that particular magnetic structure. Even though the atomic structure remains the same, changing a structure's magnetic configuration can result in vastly different electronic properties. Therefore, it was crucial to find the most stable magnetic state in our materials.