• Formula : CsHg2Br5
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.358
    b = 6.302
    c = 11.17
    α = 90.0
    β = 106.88
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 2.1222 eV
    Direct Gap = 2.122 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the (Hg2 Br5)(-) anion in the Cs Hg2 Br5 crystal,
    Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR)) 5, 1245 (1979)

Band structure with spin-orbit coupling