• Formula : K3Al2As3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.494
    b = 5.991
    c = 7.534
    α = 90.0
    β = 110.5
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 1.3297 eV
    Direct Gap = 1.330 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neuartige Al2As3-kettenverbande in der verbindung K3Al2As3,
    Revue de Chimie Minerale 22, 58 (1985)

Band structure with spin-orbit coupling