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The positive effects of Al(3)Sc phase on Al-Sc alloys can be promoted by adding to the third elements. The structure properties of Al(3)Sc when it dissolves the third elements are investigated by first-principles calculations. Special quasirandom structures are developed for the quasi-binary L1(2) structures. The calculations indicate that the elements of Ti, Zr, Y and Ta tend to substitute for Sc in Al(3)Sc, while Ni and Si prefer to substitute for Al. The present lattice parameters generally follow the Vegard's law. The high solubility of Ti and Y in Al(3)Sc is revealed in the calculated quasi-binary phase diagram. (C) 2011 Elsevier B.V. All rights reserved.