Computer-aided design of AD2X2 intermetallics with a ThCr2Si2-type of crystal structure

Several hundred new AD 2 X 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 2 X 2 compounds and the type of their crystal structures. New compounds of AD 2 B 2 , AD 2 Ga 2 , and AD 2 Sn 2 compositions are predicted for the first time.