Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures

Despite their geometric simplicity, the crystal structures L1(1) (CuPt) and L1(3) (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatureswhen they are predicted. High-throughput calculations predict L1(1) ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L1(3) ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L1(1)/L1(3) ground states were found to be sufficiently high that their physical manifestation may be possible.