Structure info
Layer group p-6m2
Layer group number 78
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.031
Heat of formation [eV/atom] -0.407
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.153
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.254 -0.826 0.000 Yes
2 -1.411 4.098 0.000 Yes
3 -0.000 0.000 18.795 No
Lengths [Å] 4.334 4.334 18.795
Angles [°] 90.000 90.000 119.989

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 Ag2Cl2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.266
Thickness [Å] 3.778

Ag2Cl2 (2AgCl-4)
Heat of formation [eV/atom] -0.41
Energy above convex hull [eV/atom] 0.03
Monolayers from C2DB
Ag3Cl3 (3AgCl-1) -0.44 eV/atom
Ag2Cl2 (2AgCl-1) -0.44 eV/atom
Ag6Cl6 (6AgCl-1) -0.43 eV/atom
Ag4Cl4 (4AgCl-1) -0.43 eV/atom
Ag3Cl3 (3AgCl-2) -0.43 eV/atom
Ag6Cl6 (6AgCl-2) -0.43 eV/atom
Ag12Cl12 (12AgCl-1) -0.43 eV/atom
Ag2Cl2 (2AgCl-2) -0.42 eV/atom
Ag6Cl6 (6AgCl-3) -0.42 eV/atom
Ag6Cl6 (6AgCl-4) -0.42 eV/atom
Ag3Cl3 (3AgCl-3) -0.42 eV/atom
Ag4Cl4 (4AgCl-2) -0.42 eV/atom
Ag4Cl4 (4AgCl-3) -0.41 eV/atom
Ag2Cl2 (2AgCl-3) -0.41 eV/atom
Ag8Cl8 (8AgCl-1) -0.41 eV/atom
Ag2Cl2, (2AgCl-4) -0.41 eV/atom
Ag16Cl16 (16AgCl-1) -0.41 eV/atom
Ag8Cl8 (8AgCl-2) -0.40 eV/atom
AgCl (1AgCl-1) -0.40 eV/atom
Ag3Cl3 (3AgCl-4) -0.40 eV/atom
Ag2Cl2 (2AgCl-5) -0.40 eV/atom
Ag2Cl2 (2AgCl-6) -0.39 eV/atom
Ag2Cl2 (2AgCl-7) -0.39 eV/atom
Ag4Cl4 (4AgCl-4) -0.38 eV/atom
Ag2Cl4 (2AgCl2-1) -0.36 eV/atom
Ag4Cl8 (4AgCl2-1) -0.36 eV/atom
AgCl2 (1AgCl2-1) -0.29 eV/atom
Ag4Cl8 (4AgCl2-2) -0.28 eV/atom
AgCl2 (1AgCl2-2) -0.20 eV/atom
AgCl3 (1AgCl3-1) -0.18 eV/atom
AgCl2 (1AgCl2-3) -0.17 eV/atom
Ag2Cl6 (2AgCl3-1) -0.15 eV/atom
Ag2Cl6 (2AgCl3-2) -0.04 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgCl -0.42 eV/atom
Ag4Cl6 -0.40 eV/atom
Ag4 0.00 eV/atom
Cl4 0.00 eV/atom

AB/2AgCl/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.12

Cij (N/m) xx yy xy
xx 39.12 34.12 -0.02
yy 35.18 39.79 0.05
xy 0.07 -0.24 9.27
Stiffness tensor eigenvalues
Eigenvalue 0 4.81 N/m
Eigenvalue 1 9.26 N/m
Eigenvalue 2 74.10 N/m

Key values [eV]
Band gap (PBE) 1.153
Direct band gap (PBE) 1.153
Valence band maximum wrt. vacuum (PBE) -5.800
Conduction band minimum wrt. vacuum (PBE) -4.648
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.51
1 Ag 0.53
2 Cl -0.52
3 Cl -0.52

Miscellaneous details
Unique ID 2AgCl-4
Number of atoms 4
Number of species 2
Formula Ag2Cl2
Reduced formula AgCl
Stoichiometry AB
Unit cell area [Å2] 16.266
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag2Cl2-92c8bb515d21
Old uid Ag2Cl2-704c3da3f616
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] 3.778
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.153
Direct band gap (PBE) [eV] 1.153
gap_dir_nosoc 1.265
Vacuum level [eV] 2.752
Fermi level wrt. vacuum (PBE) [eV] -5.224
Valence band maximum wrt. vacuum (PBE) [eV] -5.800
Conduction band minimum wrt. vacuum (PBE) [eV] -4.648
minhessianeig -0.124
Dynamically stable No
Energy [eV] -10.879
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] 0.031
Heat of formation [eV/atom] -0.407
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web