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Based on the relativistic spin-polarized density functional theorycalculations we investigate the crystal structure, electronic and magneticproperties of a family MnPn2Ch4 compounds, where pnictogen metal atoms (Pn) areSb and Bi; chalcogens (Ch) are Se, Te. We show that in the series the compoundsof this family with heavier elements prefer to adopt rhombohedral crystalstructure composed of weakly bonded septuple monoatomic layers while those withlighter elements tend to be in the monoclinic structure. Irrespective of thecrystal structure all compounds of the MnPn2Ch4 series demonstrate a weakenergy gain (of a few meV per formula unit or even smaller than meV) forantiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respectto their ferromagnetic (FM) state. For rhombohedral structures the interlayerAFM coupling is preferable while in monoclinic phases intralayer AFMconfiguration with ferromagnetic ordering along the Mn chain andantiferromagnetic ordering between the chains has a minimum energy. Over theseries the monoclinic compounds are characterized by substantially widerbandgap than compounds with rhombohedral structure.

Competing rhombohedral and monoclinic crystal structures in Mn$Pn_2Ch_4$ compounds: an {\em ab-initio} study