• Formula : CrHO2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.8623
    b = 4.2972
    c = 2.9567
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.917
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure-induced hydrogen bond symmetrisation in guyanaite, B-CrOOH: evidence from spectroscopy and ab initio simulations Sample: Run LT9,
    European Journal of Mineralogy 24, 839 (2012)

Band structure with spin-orbit coupling