Overview: Ag₂Cl₂

Structure info
Layer group	p2/m11
Layer group number	14
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.040
Heat of formation [eV/atom]	-0.398
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.318

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.916	-0.000	0.000	Yes
2	-0.000	4.933	0.000	Yes
3	-0.000	-0.000	18.419	No

Lengths [Å]	3.916	4.933	18.419
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	14
Layer group	p2/m11
Space group number (bulk in AA-stacking)	10
Space group (bulk in AA-stacking)	P2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	19.316
Thickness [Å]	3.346

Stability

Convex hull

Ag2Cl2 (2AgCl-5)
Heat of formation [eV/atom]	-0.40
Energy above convex hull [eV/atom]	0.04

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]

-0.76

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	16.92	1.47	0.02
yy	2.75	4.09	0.05
xy	0.00	-0.00	1.15

Stiffness tensor eigenvalues
Eigenvalue 0	1.15 N/m
Eigenvalue 1	3.78 N/m
Eigenvalue 2	17.23 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.318
Direct band gap (PBE)	2.318
Valence band maximum wrt. vacuum (PBE)	-6.554
Conduction band minimum wrt. vacuum (PBE)	-4.236

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.43
1	Ag	0.48
2	Cl	-0.46
3	Cl	-0.46

Miscellaneous

Miscellaneous details
Unique ID	2AgCl-5
Number of atoms	4
Number of species	2
Formula	Ag2Cl2
Reduced formula	AgCl
Stoichiometry	AB
Unit cell area [Å2]	19.316
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag2Cl2-61178296bfb3
Old uid	Ag2Cl2-ef495b6165c3
Space group (bulk in AA-stacking)	P2/m
Space group number (bulk in AA-stacking)	10
Point group	2/m
Inversion symmetry	Yes
Layer group number	14
Layer group	p2/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	3.346
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	2.318
Direct band gap (PBE) [eV]	2.318
gap_dir_nosoc	2.330
Vacuum level [eV]	2.509
Fermi level wrt. vacuum (PBE) [eV]	-5.395
Valence band maximum wrt. vacuum (PBE) [eV]	-6.554
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.236
minhessianeig	-0.760
Dynamically stable	No
Energy [eV]	-10.842
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]	0.040
Heat of formation [eV/atom]	-0.398