Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.195
Heat of formation [eV/atom] -0.169
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.667 -0.000 0.000 Yes
2 -1.834 3.176 0.000 Yes
3 0.000 0.000 18.225 No
Lengths [Å] 3.667 3.667 18.225
Angles [°] 90.000 90.000 120.000

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 AgCl2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 11.648
Thickness [Å] 3.234

AgCl2 (1AgCl2-3)
Heat of formation [eV/atom] -0.17
Energy above convex hull [eV/atom] 0.20
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

AB2/1AgCl2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -6.27

Cij (N/m) xx yy xy
xx 42.75 -2.06 0.54
yy 62.00 -31.34 1.28
xy 0.00 0.00 -99.10
Stiffness tensor eigenvalues
Eigenvalue 0 -99.10 N/m
Eigenvalue 1 -29.58 N/m
Eigenvalue 2 40.98 N/m

Total magnetic moment [μB] 0.981
Magnetic anisotropy energy, xz [meV/unit cell] 0.217
Magnetic anisotropy energy, yz [meV/unit cell] 0.217
Heisenberg model
Nearest neighbor exchange coupling [meV] 27.512
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] 0.045
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Ag 0.295 0.083
1 Cl 0.164 -0.002
2 Cl 0.164 -0.002

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -7.290
DOS BZ

AB2/1AgCl2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.71
1 Cl -0.35
2 Cl -0.36

AB2/1AgCl2/3/rpa-pol-x.png AB2/1AgCl2/3/rpa-pol-z.png
AB2/1AgCl2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 28.595
Interband polarizability (y) [Å] 28.595
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 2.036
Plasma frequency (y) [eV Å0.5] 2.036

Miscellaneous details
Unique ID 1AgCl2-3
Number of atoms 3
Number of species 2
Formula AgCl2
Reduced formula AgCl2
Stoichiometry AB2
Unit cell area [Å2] 11.648
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgCl2/AgCl2-5d923329973d
Old uid AgCl2-5d923329973d
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] 3.234
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.094
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -7.290
minhessianeig -6.272
Dynamically stable No
Interband polarizability (x) [Å] 28.595
Interband polarizability (y) [Å] 28.595
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 2.036
Plasma frequency (y) [eV Å0.5] 2.036
Energy [eV] -6.916
Magnetic Yes
Total magnetic moment [μB] 0.981
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.217
Magnetic anisotropy energy, yz [meV/unit cell] 0.217
Nearest neighbor exchange coupling [meV] 27.512
Anisotropic exchange (out-of-plane) [meV] 0.045
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Energy above convex hull [eV/atom] 0.195
Heat of formation [eV/atom] -0.169