• Formula : AlSeCl7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.87
    b = 8.27
    c = 9.83
    α = 139.9
    β = 94.8
    γ = 93.8
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.028 eV
    Metallicity = 0.737
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Al Se Cl7,
    Acta Crystallographica B (24,1968-38,1982) 27, 386 (1971)

Band structure with spin-orbit coupling