High-throughput screening for solid-state Li-ion conductors combining machine learning and first-principles calculations

DOI

<p>We present a high-throughput computational screening for fast lithium-ion conductors aimed at identifying candidate materials for application in all-solid-state electrolytes. Beginning with more than 30,000 experimentally reported Li-containing structures drawn from the Inorganic Crystal Structure Database, the Materials Platform for Data Science (Pauling file), and the Crystallography Open Database, we apply a series of automated structural and compositional filters to obtain 1500 unique crystal structures suitable for electronic-structure calculations which yields nearly 1,000 electronic insulators. We then estimate Li-ion diffusivities for these insulating candidates using molecular dynamics simulations at multiple temperatures. To make simulations computationally feasible at this scale while preserving near first-principles fidelity, we employ a foundational machine-learned interatomic potential which is carefully fine-tuned on relevant Li-chemistries. We discuss the details of the fine-tuning strategies and data-consistency considerations required to obtain a very accurate and robust model. From the MD results, we identify three particularly promising novel oxide candidates for room-temperature solid-state electrolytes, including LiSn<sub>2</sub>(AsO<sub>4</sub>)<sub>3</sub>, LiIn(IO<sub>3</sub>)<sub>4</sub>, and LiB<sub>6</sub>S<sub>4</sub>(Cl<sub>3</sub>O<sub>4</sub>)<sub>2</sub>, which all exhibit ionic conductivity greater than 1 mS/cm at room temperature with diffusion barrier between 0.20 and 0.25 eV. We provide the full screening protocol as well as a prioritised list of materials for experimental follow-up, demonstrating the value of provenance-aware, ML-driven simulations in accelerating solid-state electrolyte discovery. </p>

Identifier
DOI https://doi.org/10.24435/materialscloud:1c-13
Related Identifier https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/nf76v-1eh14/files/structures.aiida/content
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:xa-e8
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:nf76v-1eh14
Provenance
Creator Thakur, Tushar Singh; Marzari, Nicola
Publisher Materials Cloud
Contributor Thakur, Tushar Singh
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/octet-stream; chemical/x-xyz; application/x-xz; text/plain
Discipline Materials Science and Engineering