• Formula : CuHgSeCl
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9444
    b = 12.7561
    c = 4.2526
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.868 eV
    Direct Gap = 0.874 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Copper(I) Mercury(II) Chloride Selenide,
    Acta Crystallographica B (24,1968-38,1982) 36, 2520 (1980)

Band structure with spin-orbit coupling