• Formula : CuSe3Br
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.363
    b = 4.488
    c = 7.696
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 0.8867 eV
    Direct Gap = 1.006 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of copper bromide triselenide, Cu Br Se,
    Journal of Solid State Chemistry 29, 35 (1979)

Band structure with spin-orbit coupling