Calculations based upon density functional theory were carried out for various stoichiometries of Zn4Sb3, corresponding to three situations: Zn3.6Sb3 (Zn6Sb5 with only one Zn site occupied), a slightly higher Zn content Zn3.8Sb3 (with some of the Zn atoms in interstitial sites) and a slightly lower Zn-content Zn3.4Sb3 (with some Zn vacancies). The diffusivity (table 19) was calculated for various temperatures and the diffusion coefficient plotted as Arrhenius laws. The results compared well with experimental data, and indicated a highly mobile Zn species having a very high diffusion coefficient pre-factor.

Self-Diffusion in Zn4Sb3 from First-Principles Molecular Dynamics. Løvvik, O.M. , Rauwel, P., Prytz, O.: Computational Materials Science, 2011, 50[9], 2663-5