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We perform a systematic computational investigation of the new Chevrel phase, Mg x Mo 6 S 8 for 0рxр2, a candidate for a high-energy density cathode in prototype rechargeable magnesium ͑Mg͒ battery systems. We conduct our study within the framework of both the local-density-functional theory and the generalized gradient approximation technique. Analysis of the calculated energetics for different magnesium positions and composition suggest a triclinic structure of Mg x Mo 6 S 8 (xϭ1 and 2͒. Thedoi:10.1103/physrevb.67.104103 fatcat:tz7ixtuf7rcozjyqoimpewx7uu