Computer-aided design of AD 2X 2 intermetallics with a ThCr 2Si 2-type of crystal structure

Several hundred new AD 2X 2 (A and D are various elements; X = B, Al, Si, P, Ga, Ge, As, Sn, Sb) compounds are computer designed, and the types of their crystal structures under normal conditions are predicted. A special software package is used for the calculations; it includes a set of databases on the properties of inorganic substances and materials and a system for an analysis of these data, which is based on precedent pattern recognition methods. Only data on the properties of the elements entering into the compound compositions are used to predict unknown compounds. The parameters of elements in positions A and D (i. e., the Mendeleev-Pettifor numbers, the pseudopotential radii, and their algebraic functions) are found to mainly determine the possibility of formation of AD 2X 2 compounds and the type of their crystal structures. New compounds of AD 2B 2, AD 2Ga 2, and AD 2Sn 2 compositions are predicted for the first time. © 2012 Pleiades Publishing, Ltd.