Computational prediction of a new topological ternary compound from first-principles

Dirac materials have recently become a hot topic in quantum matter nature. Predicting new topological materials is critically needed for this rapidly developing field of studies. We predict a new ternary compound that shows topological properties by using computational ab initio methods. The compound is modeled by keeping the well-known ZrSiS tetragonal structure of non-symmorphic space group p4/nmm. In the first Brillouin-zone, multiple Dirac-like crossings near the Fermi energy were identified by considering the effect of spin-orbit coupling toward the linear crossing. Additionally, we perform formation energy calculation and elastic property calculations to confirm that the compound is experimentally realizable. The compound will be useful to study for novel Dirac Fermions in the future.