New method for computer analysis of complex intermetallic compounds and nanocluster model of the samson phase Cd3Cu4

A new method is proposed for the computer analysis of crystal structures of complex intermetallic compounds (with more than 1000 atoms per unit cell) using a developed algorithm of the complete decomposition of the 3D graph of the structure into nanocluster substructures. This method has been implemented in the TOPOS software package and approved successfully in an analysis of the complex Cu3Cd4 structure (Samson phase). Cu3Cd4 structure models were used to establish a structural relationship between nanoclusters in this intermetallic compound and nanoclusters in other complex crystal structures: ZrZn22, Ru7Mg44, NaCd2, and Mg2Al3.