“…32,33,39−53 Compared with the progress of experiments, 32,33,39−52 theoretical work is rare, 29,35,37,38,54,55 and most works focus on 2D magnetic materials, 29,38−46,49,50,53−56 including VS 2, 39 CGT, 29 CrI 3 , 37 FeCl 2 , 38 CrTe 2 , 40−45 and Fe 3 GeTe 2 . 56 These self-intercalated 2D materials have CDW, 51 working as single-atom catalysts, 57 superconductors, 48,51 and extendable piezo/ferroelectricity. 58 In this article, we systematically investigate the geometry, formation energy, and magnetic and electronic properties of Mo m S n using the first-principles method.…”