• Formula : BaAg
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.657
    b = 4.982
    c = 6.651
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.417
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of alpha-Ca Cu, beta-Ca Cu, Sr Ag and Ba Ag: Four different stacking variants based on noble-metal- centred trigonal prisms,
    Acta Crystallographica B (24,1968-38,1982) 37, 500 (1981)

Band structure with spin-orbit coupling