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Abstract

The prediction of the crystal structure of a material from only its chemical composition is one of the key challenges in materials design. A promising approach are structure maps that are introduced and discussed in terms of two examples. The first example, a two-parameter structure map for complex intermetallic phases, is constructed by electronic-structure considerations. This structure map correctly predicts the crystal structure of precipitates in multicomponent Ni-base and Co-base superalloys. The second example is a three-parameter structure map derived by systematic cluster analysis of experimentally observed compounds of sp-block elements and transition metals. This structure map predicts the correct crystal structure with a probability of 86% and has a confidence of 98% that the correct crystal structure is among three predicted crystal structures. The three parameters that span the structure map are physically intuitive functions of the number of valence electrons, the atomic volume and the electro-negativity of the constituent elements. The predictive power of this structure map is comparable to standard density-functional theory calculations.