• Formula : KAs
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.681
    b = 6.425
    c = 11.602
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.7419 eV
    Direct Gap = 0.743 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the catena-pentelides KAs and Na(As~0.5~Sb~0.5~),
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 217, 483 (2002)

Band structure with spin-orbit coupling