Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of $\mathrm{L}{\mathrm{i}}_3\mathrm{F}{\mathrm{e}}_8{\mathrm{B}}_8$, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in $\mathrm{L}{\mathrm{i}}_3\mathrm{F}{\mathrm{e}}_8{\mathrm{B}}_8$ surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in $\mathrm{L}{\mathrm{i}}_3\mathrm{F}{\mathrm{e}}_8{\mathrm{B}}_8$ 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 $\mathrm{L}{\mathrm{i}}_3\mathrm{F}{\mathrm{e}}_8{\mathrm{B}}_8$ make it a promising conductive additive for battery materials. An external magnetic field can further manipulate the properties of this material due to its predicted itinerant ferromagnetism, which also offers a platform for exploring spin-dependent phenomena.

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• Crystal structure
• Diffusion
• Ferromagnetism
• Lithium batteries
• 1-dimensional systems
• Functional materials
• Ab initio calculations