• Formula : AgCSN
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.792
    b = 7.998
    c = 8.207
    α = 90.0
    β = 93.75
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 2.0827 eV
    Direct Gap = 2.362 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of silver(I) thiocyanate, AgSCN,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 263 (2003)

Band structure with spin-orbit coupling