{
  "abstract": "Composition-level heuristics based on transition-metal identity are widely used to anticipate lithium-ion cathode durability, but their physical basis is rarely tested against structure-resolved data. Screening 2,774 Li insertion electrodes from the Materials Project, we compare a metal-identity heuristic with a transparent Degradation Screening Index (DSI) built from three structure-resolved descriptors: delithiation volume strain, charged-phase energy above hull and band gap. Against 11 experimentally characterised cathodes the DSI ranks durability better (Spearman ρ = 0.76, p = 0.007) than the metal-identity heuristic (ρ = 0.55, p = 0.08) or a single volume-strain descriptor (ρ = 0.55, p = 0.08), and at database scale the heuristic correlates only weakly with the DSI (ρ = 0.37, n = 787). Resolving LiCuO2 into its polymorph-specific electrode entries shows delithiation strain from 4.7 to 47% and DSI values spanning three of four durability categories at fixed composition. For energy-density prediction, neither compositional descriptors (R2 = 0.39, 132 Magpie features) nor structural descriptors alone (R2 = 0.36; 0.27 under grouped cross-validation) are predictive, and the accuracy of an 8-feature model (R2 = 0.95) is fully accounted for by voltage, capacity and density, the arithmetic constituents of the target; its role is therefore confined to coverage and uncertainty estimation. Multi-objective Pareto analysis over energy density, DSI and supply-chain criticality shows that no single material is universally optimal. All durability estimates are reported as relative DSI categories rather than cycle counts, and structure-resolved descriptors, not composition alone, should anchor durability screening.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical and Biomolecular Engineering",
    "University of Pennsylvania"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Soham Kavathekar"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1wtg5583wxk2f.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010709/v1",
  "fulltext_url": null,
  "id": "1wtg5583wxk2f",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010709/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Advancements in Battery Materials"
    ]
  ],
  "openalex": "W7223063355",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/1wtg5583wxk2f.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010709",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010709/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Beyond heuristics: structure-aware screening reveals the limits of composition-based cathode design",
  "title_text": "Beyond heuristics: structure-aware screening reveals the limits of composition-based cathode design",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/1wtg5583wxk2f",
  "venue": "ChemRxiv",
  "versions": []
}