Overview: Ag₂Cl₂

Structure info
Layer group	p112/a
Layer group number	7
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.047
Heat of formation [eV/atom]	-0.391
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.877

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.344	5.562	0.000	Yes
2	1.407	3.449	0.000	Yes
3	0.000	0.000	18.345	No

Lengths [Å]	8.437	3.725	18.345
Angles [°]	90.000	90.000	26.563

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	7
Layer group	p112/a
Space group number (bulk in AA-stacking)	13
Space group (bulk in AA-stacking)	P2/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	14.055
Thickness [Å]	3.339

Stability

Convex hull

Ag2Cl2 (2AgCl-6)
Heat of formation [eV/atom]	-0.39
Energy above convex hull [eV/atom]	0.05

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]

-1.30

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	37.23	35.34	-7.02
yy	34.33	47.46	4.01
xy	-5.20	5.36	6.66

Stiffness tensor eigenvalues
Eigenvalue 0	-0.77 N/m
Eigenvalue 1	14.58 N/m
Eigenvalue 2	77.54 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.877
Direct band gap (PBE)	2.265
Valence band maximum wrt. vacuum (PBE)	-5.842
Conduction band minimum wrt. vacuum (PBE)	-4.965

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.54
1	Ag	0.54
2	Cl	-0.54
3	Cl	-0.54

Miscellaneous

Miscellaneous details
Unique ID	2AgCl-6
Number of atoms	4
Number of species	2
Formula	Ag2Cl2
Reduced formula	AgCl
Stoichiometry	AB
Unit cell area [Å2]	14.055
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag2Cl2-324f2c9fcd43
Old uid	Ag2Cl2-2474576cd215
Space group (bulk in AA-stacking)	P2/c
Space group number (bulk in AA-stacking)	13
Point group	2/m
Inversion symmetry	Yes
Layer group number	7
Layer group	p112/a
2D Bravais type	Oblique (mp)
Thickness [Å]	3.339
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	0.877
Direct band gap (PBE) [eV]	2.265
gap_dir_nosoc	2.338
Vacuum level [eV]	3.291
Fermi level wrt. vacuum (PBE) [eV]	-5.404
Valence band maximum wrt. vacuum (PBE) [eV]	-5.842
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.965
minhessianeig	-1.304
Dynamically stable	No
Energy [eV]	-10.816
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]	0.047
Heat of formation [eV/atom]	-0.391