Ab-initio crystal structure of Mo4+xRu9−xSi5 (0≤x≤1) by synchrotron powder diffraction and electronic properties calculation (KKR method)

The composition of the β phase, determined by microprobe analysis, presents an homogeneity domain, which can be expressed by the unit formula Mo4+xRu9−xSi5 (0≤x≤1) compatible with a partial or fully occupation by Mo or Ru of the Wyckoff position 1d of the structure. Electronic properties of ordered and disordered models of Mo4+xRu9−xSi5 are also discussed.