Teicher, S.M.L.S.M.L.TeicherLinnartz, J.F.J.F.LinnartzSingha, R.R.SinghaPizzirani, D.D.PizziraniKlemenz, Sebastian Peter JosefSebastian Peter JosefKlemenzWiedmann, S.S.WiedmannCano, J.J.CanoSchoop, L.M.L.M.Schoop2022-11-092022-11-092022https://publica.fraunhofer.de/handle/publica/42846310.1021/acs.chemmater.2c001752-s2.0-85130725518In two-dimensional (2D) systems, the origins of topological band structure have been linked to simple chemical bonding models. Here, we investigate the three-dimensional (3D) metal LaIn3 and show that its electronic structure and band topology are well-modeled using a tight-binding model consisting of only In p orbitals. We predict this material to be a nodal line semimetal with Dirac crossings and topological surface states at the experimental Fermi level. This compound can be considered a 3D chemical analog of 2D square-net semimetals in the ZrSiS family, with primary px,y orbital contributions and cubic connectivity. LaIn3 and related auricupride metals are established superconductors and may provide a valuable platform for exploring the interplay between the topological electronic structure and superconductivity.enjournal article