Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in Li3Fe8B8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in Li3Fe8B8 can be explained by the Frenkel-Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of Li3Fe8B8 make it a promising conductive additive for battery materials. Its itinerant ferromagnetism also offers a platform for exploring correlated-electron magnetism and spin-dependent phenomena.
@article{arxiv.2509.16515,
title = {Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels},
author = {Shiya Chen and Paul Oftedahl and Zhen Zhang and Zepeng Wu and Junjie Jiang and Vladimir Antropov and Julia V. Zaikina and Shunqing Wu and Kai-Ming Ho and Yang Sun},
journal= {arXiv preprint arXiv:2509.16515},
year = {2025}
}