• Formula : Rb2Zn5As4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.6649
    b = 7.0953
    c = 11.7585
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 196
  • Band gap = 0.0 eV
    Direct Gap = 0.444 eV
    Metallicity = 0.066
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternary Arsenides A2Zn5As4(A = K, Rb): Zintl Phases Built fromStellae Quadrangulae,
    Inorganic Chemistry 51, 9517 (2012)

Band structure with spin-orbit coupling