• Formula : Ag3PSe4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.689
    b = 6.66
    c = 6.379
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.028 eV
    Metallicity = 0.178
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and structure of Ag3 P Se4,
    Jiegon Huaxue 22, 161 (2003)

Band structure with spin-orbit coupling