Structure info
Layer group p-6m2
Layer group number 78
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.075
Heat of formation [eV/atom] -0.194
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.146
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.726 -0.071 0.000 Yes
2 -2.299 4.127 0.000 Yes
3 0.000 0.000 19.326 No
Lengths [Å] 4.727 4.724 19.326
Angles [°] 90.000 90.000 119.981

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula Ag2I2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 19.342
Thickness [Å] 4.326

Ag2I2 (2AgI-4)
Heat of formation [eV/atom] -0.19
Energy above convex hull [eV/atom] 0.08
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

AB/2AgI/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.15

Cij (N/m) xx yy xy
xx 34.97 20.60 0.01
yy 19.23 35.52 0.05
xy -0.23 0.22 12.98
Stiffness tensor eigenvalues
Eigenvalue 0 12.97 N/m
Eigenvalue 1 15.34 N/m
Eigenvalue 2 55.15 N/m

Key values [eV]
Band gap (PBE) 1.146
Direct band gap (PBE) 1.146
Valence band maximum wrt. vacuum (PBE) -5.465
Conduction band minimum wrt. vacuum (PBE) -4.319
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.27
1 I -0.27
2 Ag 0.28
3 Ag 0.26

Miscellaneous details
Unique ID 2AgI-4
Number of atoms 4
Number of species 2
Formula Ag2I2
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 19.342
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag2I2-702d0967c2e9
Old uid Ag2I2-d2d339ac43d5
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.326
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.146
Direct band gap (PBE) [eV] 1.146
gap_dir_nosoc 1.348
Vacuum level [eV] 3.121
Fermi level wrt. vacuum (PBE) [eV] -4.892
Valence band maximum wrt. vacuum (PBE) [eV] -5.465
Conduction band minimum wrt. vacuum (PBE) [eV] -4.319
minhessianeig -0.152
Dynamically stable No
Energy [eV] -9.411
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.075
Heat of formation [eV/atom] -0.194