Dataset of prototype structures adopted by intermetallic compounds with AB stacking

Visualizing crystal structures is an important part in understanding the relationship and evolution of structures in solid-state chemistry. Among the different methods, polyhedral models are preferred for visualizing the three-dimensional structures of materials. In this dataset, we use the <i>n</i>-capped <i>n</i>-gonal prism models (<i>n</i> = 3 - 7) as primary structural motif to visualize intermetallic compounds possessig <i>AB</i> stacking. By analysing the experimental data available in the Pearson's Crystal Data, we identified 645 unique prototype structures that possess one or more of the <i>n</i>-capped <i>n</i>-gonal prisms. The identified structural motifs are then plotted on the plane perpendicular to the layering axis. The analysis and plotting were performed using an in-house developed Python program which automatically analyses the compounds for the presence of these structural motifs and creates plots illustrating these structures.