Overview: AgCl₃

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

Stability
Energy above convex hull [eV/atom]	0.090
Heat of formation [eV/atom]	-0.183
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.895

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.972	0.001	0.000	Yes
2	0.001	7.521	0.000	Yes
3	0.000	0.000	17.655	No

Lengths [Å]	3.972	7.521	17.655
Angles [°]	90.000	90.000	89.976

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	AgCl3
Stoichiometry	AB3
Number of atoms	4
Unit cell area [Å2]	29.877
Thickness [Å]	1.473

Stability

Convex hull

AgCl3 (1AgCl3-1)
Heat of formation [eV/atom]	-0.18
Energy above convex hull [eV/atom]	0.09

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]

-1.21

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	10.22	-0.72	0.02
yy	-0.86	2.92	-0.08
xy	-0.01	-0.00	-4.35

Stiffness tensor eigenvalues
Eigenvalue 0	-4.35 N/m
Eigenvalue 1	2.83 N/m
Eigenvalue 2	10.30 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.895
Direct band gap (PBE)	0.895
Valence band maximum wrt. vacuum (PBE)	-5.913
Conduction band minimum wrt. vacuum (PBE)	-5.018

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.59
1	Cl	-0.30
2	Cl	-0.30
3	Cl	-0.00

Miscellaneous

Miscellaneous details
Unique ID	1AgCl3-1
Number of atoms	4
Number of species	2
Formula	AgCl3
Reduced formula	AgCl3
Stoichiometry	AB3
Unit cell area [Å2]	29.877
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgCl3/AgCl3-b3d57e37a8c3
Old uid	AgCl3-55f7e0552637
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]	1.473
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	0.895
Direct band gap (PBE) [eV]	0.895
gap_dir_nosoc	0.905
Vacuum level [eV]	1.552
Fermi level wrt. vacuum (PBE) [eV]	-5.465
Valence band maximum wrt. vacuum (PBE) [eV]	-5.913
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.018
minhessianeig	-1.209
Dynamically stable	No
Energy [eV]	-8.926
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]	0.090
Heat of formation [eV/atom]	-0.183