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Crystal structure prediction and in silico physical property observations guide experimental synthesis in high-pressure research. Here, we used magnesium carbides as a representative example of computational high-pressure studies. We predicted various compositions of Mg–C compounds up to 150 GPa and successfully reproduced previous experimental results. Interestingly, our proposed MgC 2  at high pressure >7 GPa consists of extended carbon bonds, one-dimensional graphene layers, and Mg atomic layers, which provides a good platform to study superconductivity of metal intercalated graphene nano-ribbons. We found that this new phase of MgC 2  could be recovered to ambient pressure and exhibited a strong electron-phonon coupling (EPC) strength of 0.6 whose corresponding superconductivity transition temperature reached 15 K. The EPC originated from the cooperation of the out-of-plane and the in-plane phonon modes. The geometry confinement and the hybridization between the Mg  s  and C  p   z   orbitals significantly affect the coupling of phonon modes and electrons. These results show the importance of the high-pressure route to the synthesis of novel functional materials, which can promote the search for new phases of carbon-based superconductors.

Pressure-induced phase transitions and superconductivity in magnesium carbides