• Formula : AsSeI
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.839
    b = 4.189
    c = 9.775
    α = 90.0
    β = 93.87
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 1.2995 eV
    Direct Gap = 1.425 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and structure of As Se I crystals,
    Doklady Akademii Nauk SSSR 251, 1396 (1980)

Band structure with spin-orbit coupling