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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.008
Heat of formation [eV/atom] -0.431
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.996
Band gap (HSE06) [eV] 3.321
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.172 0.000 0.000 Yes
2 -0.000 7.585 0.000 Yes
3 -0.000 -0.000 18.239 No
Lengths [Å] 4.172 7.585 18.239
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag4Cl4
Stoichiometry AB
Number of atoms 8
Unit cell area [Å2] 31.641
Thickness [Å] 3.244

Ag4Cl4 (4AgCl-1)
Heat of formation [eV/atom] -0.43
Energy above convex hull [eV/atom] 0.01
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/4AgCl/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 8.98 7.30 -0.00
yy 8.18 16.37 -0.00
xy 0.00 0.00 6.12
Stiffness tensor eigenvalues
Eigenvalue 0 4.11 N/m
Eigenvalue 1 6.12 N/m
Eigenvalue 2 21.25 N/m

Key values [eV]
Band gap (PBE) 1.996
Direct band gap (PBE) 1.996
Valence band maximum wrt. vacuum (PBE) -5.944
Conduction band minimum wrt. vacuum (PBE) -3.948
DOS BZ

Key values [eV]
Band gap (HSE06) 3.321
Direct band gap (HSE06) 3.321
Valence band maximum wrt. vacuum (HSE06) -7.055
Conduction band minimum wrt. vacuum (HSE06) -3.734

ZAgij ux uy uz
Px 1.01 0.11 0.09
Py 0.20 1.17 -0.03
Pz 0.02 -0.01 0.33
ZAgij ux uy uz
Px 1.01 0.11 0.09
Py 0.20 1.17 -0.03
Pz 0.02 -0.01 0.33
ZClij ux uy uz
Px -1.01 -0.02 0.08
Py 0.02 -1.17 0.03
Pz 0.00 0.01 -0.33
ZClij ux uy uz
Px -1.01 -0.02 0.08
Py 0.02 -1.17 0.03
Pz 0.00 0.01 -0.33
ZAgij ux uy uz
Px 1.01 -0.11 -0.09
Py -0.20 1.17 -0.03
Pz -0.02 -0.01 0.33
ZAgij ux uy uz
Px 1.01 -0.11 -0.09
Py -0.20 1.17 -0.03
Pz -0.02 -0.01 0.33
ZClij ux uy uz
Px -1.01 0.02 -0.08
Py -0.02 -1.17 0.03
Pz -0.00 0.01 -0.33
ZClij ux uy uz
Px -1.01 0.02 -0.08
Py -0.02 -1.17 0.03
Pz -0.00 0.01 -0.33

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.53
1 Ag 0.53
2 Ag 0.53
3 Ag 0.53
4 Cl -0.53
5 Cl -0.53
6 Cl -0.53
7 Cl -0.53

AB/4AgCl/1/rpa-pol-x.png AB/4AgCl/1/rpa-pol-z.png
AB/4AgCl/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.432
Interband polarizability (y) [Å] 1.580
Interband polarizability (z) [Å] 0.342

AB/4AgCl/1/ir-pol-x.png AB/4AgCl/1/ir-pol-z.png
AB/4AgCl/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.49
Phonons only (y) 5.45
Phonons only (z) 0.20
Total (phonons + electrons) (x) 2.92
Total (phonons + electrons) (y) 7.03
Total (phonons + electrons) (z) 0.54

Miscellaneous details
Unique ID 4AgCl-1
Number of atoms 8
Number of species 2
Formula Ag4Cl4
Reduced formula AgCl
Stoichiometry AB
Unit cell area [Å2] 31.641
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag4Cl4-faddac73ccd5
Old uid Ag4Cl4-5f2ee533bb46
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 3.244
Structure origin Wang23
Band gap (PBE) [eV] 1.996
Direct band gap (PBE) [eV] 1.996
gap_dir_nosoc 2.017
Vacuum level [eV] 2.891
Fermi level wrt. vacuum (PBE) [eV] -4.946
Valence band maximum wrt. vacuum (PBE) [eV] -5.944
Conduction band minimum wrt. vacuum (PBE) [eV] -3.948
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.321
Direct band gap (HSE06) [eV] 3.321
Fermi level wrt. vacuum (HSE) [eV] -5.395
Valence band maximum wrt. vacuum (HSE06) [eV] -7.055
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.734
Interband polarizability (x) [Å] 1.432
Interband polarizability (y) [Å] 1.580
Interband polarizability (z) [Å] 0.342
Static polarizability (phonons) (x) [Å] 1.489
Static polarizability (phonons + electrons) (x) [Å] 2.921
Static polarizability (phonons) (y) [Å] 5.449
Static polarizability (phonons + electrons) (y) [Å] 7.029
Static polarizability (phonons) (z) [Å] 0.196
Static polarizability (phonons + electrons) (z) [Å] 0.538
Energy [eV] -21.946
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] 0.008
Heat of formation [eV/atom] -0.431