Supplementary Material

The list of V-VI-VII compounds studied in the paper, with clickable links to their information cards on the COD website, a plot of the Voigt-Reuss-Hill bulk moduli (M3GNet versus PBE), the X-ray diffraction patterns and radial distribution function histograms calculated for the optimized and experimental crystal structures, a plot of the calculated lattice parameters against the experimental lattice parameters for bismuth tellurohalides, and a plot of ∆4 versus ∆3 .