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Structure info
Layer group p-31m
Layer group number 71
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.205
Heat of formation [eV/atom] 0.070
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.057 0.000 0.000 Yes
2 -3.529 6.112 0.000 Yes
3 0.000 0.000 18.514 No
Lengths [Å] 7.057 7.057 18.514
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Ag2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 43.133
Thickness [Å] 3.507

Ag2I6 (2AgI3-3)
Heat of formation [eV/atom] 0.07
Energy above convex hull [eV/atom] 0.20
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Ag2I6, (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
Ag4 0.00 eV/atom
I4 0.00 eV/atom

AB3/2AgI3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.12

Cij (N/m) xx yy xy
xx -37.22 -28.66 -1.15
yy -70.90 -34.41 0.19
xy 0.23 -0.16 14.18
Stiffness tensor eigenvalues
Eigenvalue 0 -80.92 N/m
Eigenvalue 1 9.34 N/m
Eigenvalue 2 14.11 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.898
DOS BZ

AB3/2AgI3/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.36
1 Ag 0.36
2 I -0.12
3 I -0.12
4 I -0.12
5 I -0.12
6 I -0.12
7 I -0.12

AB3/2AgI3/3/rpa-pol-x.png AB3/2AgI3/3/rpa-pol-z.png
AB3/2AgI3/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 71.311
Interband polarizability (y) [Å] 71.311
Interband polarizability (z) [Å] 0.476
Plasma frequency (x) [eV Å0.5] 4.104
Plasma frequency (y) [eV Å0.5] 4.104

Miscellaneous details
Unique ID 2AgI3-3
Number of atoms 8
Number of species 2
Formula Ag2I6
Reduced formula AgI3
Stoichiometry AB3
Unit cell area [Å2] 43.133
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgI3/Ag2I6-394b7964ffe7
Old uid Ag2I6-394b7964ffe7
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.507
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.250
Fermi level wrt. vacuum (PBE) [eV] -5.898
minhessianeig -2.117
Dynamically stable No
Interband polarizability (x) [Å] 71.311
Interband polarizability (y) [Å] 71.311
Interband polarizability (z) [Å] 0.476
Plasma frequency (x) [eV Å0.5] 4.104
Plasma frequency (y) [eV Å0.5] 4.104
Energy [eV] -13.987
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.205
Heat of formation [eV/atom] 0.070