High-throughput computational design of Mo3Al2C-like noncentrosymmetric superconductors with multifold degenerate fermions

Nonsymmorphic chiral superconductors, like Mo3Al2C, are promising candidates to explore parity mixing and multifold degenerate fermions. However, only Mo3Al2C and W3Al2C in the Mo3Al2C family have been identified up to now. We carry out a high-throughput materials screening procedure on Mo3Al2C-like crystals based on first principles calculations. We report 21 crystals in this family based on systematic stability evaluations and perform electron-phonon coupling strength calculations for all of them. Additionally, the band structures of these compounds indicate that almost all of these compounds can hold multiple fermions near the Fermi level. This study may contribute to the discovery of more novel NCSs with multiple degenerate fermions.