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The ordered alloys of alkali metals (Rb and Cs) and gold (Au) have the B2(CsCl-type) structure and show a semiconducting property, irrespective to themetallic constituents. Francium (Fr) is classed as an alkali metal and isexpected to form the B2 structure with Au. However, it is difficult tosynthesize such a compound experimentally due to a half-life of a few tenminutes in the Fr atom. In this paper, by using the first-principles method, westudy the structural and electronic properties of FrAu in the B2 structure. TheFrAu has a relatively large lattice constant and a relatively small bulkmodulus among 310 B2 compounds. The profiles of the electron and phonon bandstructures of the FrAu are quite similar to those of the CsAu. We predict thatthe FrAu is included to one of the ionic compounds as well as the RbAu andCsAu.

Hypothetical FrAu: An outlier in the B2 compounds