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Cs2AgHgCl6 VASP DFT SinglePoint simulation

  • Material Composition - original

    Property Value
    Chemical formula (IUPAC) Cs2AgHgCl6
    Chemical formula (Reduced) AgCl6Cs2Hg
    Label original
    Elements Ag, Cl, Cs, Hg
    Number of elements 4
    Number of atoms 10
    Dimensionality 3D

Structural information

  • Lattice (original)

    Lattice constant Value Units
    a 7.311 Angstrom
    b 7.311 Angstrom
    c 7.311 Angstrom
    Lattice angles Value Units
    Alpha 60 Degrees
    Beta 60 Degrees
    Gamma 60 Degrees
    Cell quantities Value Units
    Volume 276.268 ų
    Mass density 4.730e-27 kg / ų
    Atomic density 0.036 Å⁻³

  • Lattice (conventional cell)

    Lattice constant Value Units
    a 10.339 Angstrom
    b 10.339 Angstrom
    c 10.339 Angstrom
    Lattice angles Value Units
    Alpha 90 Degrees
    Beta 90 Degrees
    Gamma 90 Degrees
    Cell quantities Value Units
    Volume 1105.074 ų
    Mass density 4.730e-27 kg / ų
    Atomic density 0.036 Å⁻³

  • Symmetry (conventional cell)

    Property Value
    Crystal system cubic
    Bravais lattice cF
    Space group symbol Fm-3m
    Space group number 225
    Point group m-3m
    Hall number 523
    Hall symbol -F 4 2 3

  • K points information

    Property Value
    Dimensionality 3
    Sampling method Gamma-centered
    Number of points 64
    Grid [4, 4, 4]

Metadata

  • Calculation Metadata

    Property Value
    Method name DFT
    Workflow name SinglePoint
    Program name VASP
    Program version 6.3.0 20Jan22 complex parallel LinuxGNU
    Basis set type plane waves
    Core electron treatment pseudopotential
    Jacob's ladder GGA
    XC functional names GGA_C_PBE, GGA_X_PBE
    Code-specific tier VASP - normal
    Basis set plane waves
    Entry type VASP DFT SinglePoint
    Entry name Cs2AgHgCl6 VASP DFT SinglePoint simulation
    Mainfile vasprun.xml

Energies

SCF Convergence

  • Final Calculation Energies

    Energy Value (eV)
    Total -29.959801
    Free -29.959805
    Total (T=0) -29.959803
    Band Gap 7.225400

  • SCF Iteration Energies

    Step Total Energy (eV) Free Energy (eV) Total Energy (T=0) (eV)
    1 699.14378 699.14378 699.14378
    2 39.53785 39.53785 39.53785
    3 -29.39822 -29.39822 -29.39822
    4 -31.84185 -31.84185 -31.84185
    5 -31.95257 -31.95258 -31.95257
    6 -23.01514 -23.01514 -23.01514
    7 -28.92344 -28.92344 -28.92344
    8 -28.75642 -28.75642 -28.75642
    9 -29.84022 -29.84022 -29.84022
    10 -29.92709 -29.92709 -29.92709
    11 -29.89794 -29.89795 -29.89794
    12 -29.95272 -29.95273 -29.95273
    13 -29.95873 -29.95873 -29.95873
    14 -29.95941 -29.95941 -29.95941
    15 -29.95944 -29.95944 -29.95944
    16 -29.95953 -29.95953 -29.95953
    17 -29.95963 -29.95963 -29.95963
    18 -29.95963 -29.95963 -29.95963
    19 -29.95965 -29.95965 -29.95965
    20 -29.95966 -29.95966 -29.95966
    21 -29.95964 -29.95964 -29.95964
    22 -29.95967 -29.95967 -29.95967
    23 -29.95968 -29.95968 -29.95968
    24 -29.95968 -29.95968 -29.95968
    25 -29.95976 -29.95976 -29.95976
    26 -29.95969 -29.95969 -29.95969
    27 -29.95968 -29.95968 -29.95968
    28 -29.95970 -29.95970 -29.95970
    29 -29.95976 -29.95976 -29.95976
    30 -29.95980 -29.95980 -29.95980
    31 -29.95971 -29.95971 -29.95971
    32 -29.95974 -29.95974 -29.95974
    33 -29.95966 -29.95966 -29.95966
    34 -29.95968 -29.95968 -29.95968
    35 -29.95980 -29.95981 -29.95980
    36 -29.95979 -29.95979 -29.95979
    37 -29.95980 -29.95981 -29.95981
    38 -29.95981 -29.95981 -29.95981
    39 -29.95971 -29.95972 -29.95971
    40 -29.95980 -29.95980 -29.95980
    41 -29.95980 -29.95980 -29.95980

Density of States (DOS)