• Formula : CsAu
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.258
    b = 4.258
    c = 4.258
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 1.0321 eV
    Direct Gap = 1.117 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single-crystal growth and structure refinement of RbAu and CsAU,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 619, 1095 (1993)

Band structure with spin-orbit coupling