Accelerated discovery of crystalline materials with record ultralow lattice thermal conductivity via a universal descriptor
Ultralow glass-like lattice thermal conductivity in crystalline materials is crucial for enhancing energy conversion efficiency in thermoelectrics and thermal insulators. We introduce a universal descriptor for thermal conductivity that relies only on the atomic number in the primitive cell and the sound velocity, enabling fast and scalable materials screening. Coupled with high-throughput workflows and universal machine learning potentials, we identify the candidate materials with ultralow thermal conductivity from over 25, 000 materials. We further validate this approach by experimentally confirming record-low thermal conductivity values of 0.15-0.16 W/m·K from 170 to 400 K in the halide metal CsAg<sub>2</sub>I<sub>3</sub>. Combining inelastic neutron scattering with first-principles calculations, we attribute the ultralow thermal conductivity to the intrinsically small sound velocity, strong anharmonicity, and structural complexity. Our work illustrates how a universal descriptor, combined with high-throughput screening, machine-learning potential and experiment, enables the efficient discovery of materials with ultralow thermal conductivity.
Authors
- Petr Levinský (ORCID: https://orcid.org/0000-0002-8501-1256)
- Michael Marek Koza (ORCID: https://orcid.org/0000-0002-5133-8584)
- B. Raveau (ORCID: https://orcid.org/0000-0002-0104-502X)
- Philippe Boullay (ORCID: https://orcid.org/0000-0002-2867-8986)
- Christophe Candolfi (ORCID: https://orcid.org/0000-0002-1248-5354)
- Jiří Hejtmánek (ORCID: https://orcid.org/0000-0001-8248-3912)
- Emmanuel Guilmeau (ORCID: https://orcid.org/0000-0001-7439-088X)
- Pierric Lemoine (ORCID: https://orcid.org/0000-0002-3465-7815)
- Jiongzhi Zheng (ORCID: https://orcid.org/0000-0001-9841-7477)
- Xingchen Shen (ORCID: https://orcid.org/0000-0003-1293-1067)
- Jun Li (ORCID: https://orcid.org/0000-0002-6928-1256)
- Jinghui Wang (ORCID: https://orcid.org/0000-0003-2661-7239)
Institutions
- Dartmouth College (US)
- Centre National de la Recherche Scientifique (FR)
- Northwestern Polytechnical University (CN)
- École Nationale Supérieure d'Ingénieurs de Caen (FR)
- ShanghaiTech University (CN)
- Institut Langevin (FR)
- Normandie Université (FR)
- Institut Laue-Langevin (FR)
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ)
- Institut Jean Lamour (FR)
- Université de Lorraine (FR)
- Université de Caen Normandie (FR)
Publication Details
- Journal
- Nature Communications
- Published
- 2025-12-17
- DOI
- https://doi.org/10.1038/s41467-025-67333-z
- Citations
- 1
- Primary Topic
- Thermal properties of materials
- Type
- article
- Field-Weighted Citation Impact
- 0.52