Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2

By a combination of an evolutionary algorithm and DFT calculations, P 1̄ Al 7 B 15 , Cmcm TcAl 2 , C 2 TcAl 3 and Cmmm Tc 2 AlB 2 were discovered in the Tc–Al–B phase diagram. A tetragonal 2D Tc 2 B 2 structure was theoretically exfoliated from Cmmm Tc 2 AlB 2 .