Crystal structure and electronic structure of CePt2In7

Abstract

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model. The Ce–Pt distance and coordination is typical of that seen in all other reported CenMmIn3n+2 m compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more 3D than those previously proposed, and density functional theory (DFT) calculations show that the new structure has a significantly lower energy.