• Formula : CuBr
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.9411
    b = 3.9411
    c = 5.0054
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.7515 eV
    Direct Gap = 0.752 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa Note: P = 4.85 GPa Note: known as CuBr-IV,
    Physical Review B 50, 5868 (1994)

Band structure with spin-orbit coupling