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<p>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.</p>

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Accelerated discovery of crystalline materials with record ultralow lattice thermal conductivity via a universal descriptor

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月17日

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  • Xingchen Shen,
  • Jiongzhi Zheng,
  • Michael Marek Koza,
  • Petr Levinsky,
  • Jiri Hejtmanek,
  • Philippe Boullay,
  • Bernard Raveau,
  • Jinghui Wang,
  • Jun Li,
  • Pierric Lemoine,
  • Christophe Candolfi,
  • Emmanuel Guilmeau

摘要

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 CsAg2I3. 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.