Overview: AgCl₂

Structure info
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.161
Heat of formation [eV/atom]	-0.203
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.832	0.000	0.000	Yes
2	0.000	3.832	0.000	Yes
3	0.000	0.000	18.493	No

Lengths [Å]	3.832	3.832	18.493
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	59
Layer group	p-4m2
Space group number (bulk in AA-stacking)	115
Space group (bulk in AA-stacking)	P-4m2
Point group	-42m
Inversion symmetry	No

Structure data
Formula	AgCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	14.681
Thickness [Å]	3.099

Stability

Convex hull

AgCl2 (1AgCl2-2)
Heat of formation [eV/atom]	-0.20
Energy above convex hull [eV/atom]	0.16

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]

-0.74

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	11.81	-0.72	0.00
yy	-0.75	11.83	0.00
xy	0.00	0.00	-0.69

Stiffness tensor eigenvalues
Eigenvalue 0	-0.69 N/m
Eigenvalue 1	11.09 N/m
Eigenvalue 2	12.56 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-7.418

Fermi surface

Electronic properties

Bader charges

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

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	23.370
Interband polarizability (y) [Å]	23.468
Interband polarizability (z) [Å]	0.326
Plasma frequency (x) [eV Å0.5]	3.968
Plasma frequency (y) [eV Å0.5]	3.972

Miscellaneous

Miscellaneous details
Unique ID	1AgCl2-2
Number of atoms	3
Number of species	2
Formula	AgCl2
Reduced formula	AgCl2
Stoichiometry	AB2
Unit cell area [Å2]	14.681
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgCl2/AgCl2-d27eadb159e5
Old uid	AgCl2-d27eadb159e5
Space group (bulk in AA-stacking)	P-4m2
Space group number (bulk in AA-stacking)	115
Point group	-42m
Inversion symmetry	No
Layer group number	59
Layer group	p-4m2
2D Bravais type	Square (tp)
Thickness [Å]	3.099
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.431
Fermi level wrt. vacuum (PBE) [eV]	-7.418
minhessianeig	-0.741
Dynamically stable	No
Interband polarizability (x) [Å]	23.370
Interband polarizability (y) [Å]	23.468
Interband polarizability (z) [Å]	0.326
Plasma frequency (x) [eV Å0.5]	3.968
Plasma frequency (y) [eV Å0.5]	3.972
Energy [eV]	-7.019
Magnetic	No
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]	0.161
Heat of formation [eV/atom]	-0.203