Overview: Ag₂Cl₂

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

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.12

Linear deformations

Stiffness tensor

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

Electronic bands

Band structure and DOS

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

Electronic properties

Bader charges

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

Miscellaneous

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