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 n-capped n-gonal prism models (n = 3 – 7) as primary structural motif to visualize intermetallic compounds that possess AB stacking. By analysing the experimental data available in crystallographic databases, we identified 644 unique prototype structures that possess one or more of the n-capped n-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. The dataset is available at https://dx.doi.org/10.6084/m9.figshare.29105273.