Study of interatomic potential and thermal structural properties of β-Zn4Sb3

► The multi-body interatomic potentials of various models of β-Zn4Sb3 have been developed to describe atomic interactions. ► The radial distribution function shows that the 10% vacancy of Zn site leads to the disorder of β-Zn4Sb3. ► The 10% vacancy of Zn site is the main cause of the exceptional low thermal conductivity.