Alloy Engineering of Topological Semimetal Phase Transition in MgTa2-xNbxN3

Dirac, triple-point, and Weyl fermions represent three topological semimetal phases, characterized with a descending degree of band degeneracy, which have been realized separately in specific crystalline materials with different lattice symmetries. Here we demonstrate an alloy engineering approach to realize all three types of fermions in one single material system of MgTa2-xNbxN3. Based on symmetry analysis and first-principles calculations, we map out a phase diagram of topological order in the parameter space of alloy concentration and crystalline symmetry, where the intrinsic MgTa2N3 with the highest symmetry hosts the Dirac semimetal phase, which transforms into the triple-point and then the Weyl semimetal phases with increasing Nb concentration that lowers the crystalline symmetries. Therefore, alloy engineering affords a unique approach for the experimental investigation of topological transitions of semimetallic phases manifesting different fermionic behaviors.