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Designing new compounds with the coexistence of diverse physical propertiesis of great significance for broad applications in multifunctional electronicdevices. In this work, based on density functional theory, we predict thecoexistence of mechanical superhardness and the controllable magnetism in theclathrate material \b{eta}-C3N2 through the implant of the external atom intothe intrinsic cage structure. Taking hydrogen-doping (H@\b{eta}-C3N2) andfluorine-doping (F@\b{eta}-C3N2) as examples, our calculations indicate thesetwo doped configurations are stable and discovered that they belong toantiferromagnetic semiconductor and ferromagnetic semi-metal, respectively.These intriguing magnetic phase transitions originate from their distinctiveband structure around the Fermi level and can be well understood by the 3DHubbard model with half-filling occupation and the Stoner model. Moreover, thehigh Vickers hardness of 49.0 GPa for H@\b{eta}-C3N2 and 48.2 GPa forF@\b{eta}-C3N2 are obtained, suggesting they are clathrate superhard materialsas its host. Therefore, the incorporation of H and F in \b{eta}-C3N2 gives riseto a new type of superhard antiferromagnetic semiconductor and superhardferromagnetic semimetal, respectively, which could have potential applicationsin harsh conditions. Our work provides an effective strategy to design a newclass of highly desirable multifunctional materials with excellent mechanicalproperties and magnetic properties, which may arouse spintronic applications insuperhard materials in the future.

Designing superhard magnetic material in clathrate \b{eta}-C3N2 through atom embeddedness