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Abstract This study investigates the structural, electronic, and magnetic properties of XBr₂, XI₂, and XBrI (X = Mn, Co) compounds using density functional theory, incorporating spin–orbit coupling and the GGA + U framework. Cohesive and formation energy calculations reveal that MnBr₂is most stable in the ferromagnetic phase, while the other compounds favor antiferromagnetic ordering. The inclusion of the effective Coulomb screening potential (U_eff) enhances the localization of 3d orbitals, leading to increased magnetic moments. Electronic structure analyses show that most compounds transition to semiconducting behavior in the antiferromagnetic phase—except CoI₂—while MnBr₂, CoBr₂, and CoI₂exhibit half-metallicity in the ferrimagnetic phase. In the antiferromagnetic phase, MnBr₂, MnI₂, and MnBrI display topological Dirac-like points between theRand Γ points, suggesting the presence of massless fermions and enabling phenomena such as the quantum Hall effect and ultra-high carrier mobility. The computational results are consistent with available experimental data, highlighting the potential of Mn- and Co-based van der Waals compounds for spintronic and quantum applications.