Computational data of metallic compounds for next-generation interconnects

This repository contains 284 material entries corresponding to the “candidates subset” defined in the under-review manuscript "Computational Mining of Ultrathin Interconnect Materials Beyond Copper". 132,336 intermetallic/compound crystal structures were evaluated with density functional theory (DFT), and only those compositions that expected outperform copper in an intrinsic resistivity-scaling performance metric were retained. The resulting 284 entries are thus a filtered candidate dataset. One-line summary: The 284 files in this repository are the computational results for candidate metal compound structures selected by combined density functional theory (DFT) and semiclassical Boltzmann transport analysis, meeting the Cu-better intrinsic resistivity-scaling criterion and the cohesive-energy-based stability/confidence criterion.