• Formula : AgH3BrN
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.1931
    b = 5.873
    c = 6.757
    α = 90.0
    β = 97.553
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 52
  • Band gap = 2.3806 eV
    Direct Gap = 2.588 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling