Overview: Ag₄Cl₈

Structure info
Layer group	p2/b11
Layer group number	16
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.004
Heat of formation [eV/atom]	-0.360
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.168
Band gap (HSE06) [eV]	0.971

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.323	0.000	0.000	Yes
2	0.000	13.152	0.000	Yes
3	0.000	0.000	33.077	No

Lengths [Å]	4.323	13.152	33.077
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	16
Layer group	p2/b11
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	Ag4Cl8
Stoichiometry	AB2
Number of atoms	12
Unit cell area [Å2]	56.863
Thickness [Å]	2.742

Stability

Convex hull

Ag4Cl8 (4AgCl2-1)
Heat of formation [eV/atom]	-0.36
Energy above convex hull [eV/atom]	0.00

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]

-0.01

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	5.98	3.97	0.11
yy	3.90	18.19	0.08
xy	0.00	0.01	4.64

Stiffness tensor eigenvalues
Eigenvalue 0	4.64 N/m
Eigenvalue 1	4.82 N/m
Eigenvalue 2	19.34 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.168
Direct band gap (PBE)	0.278
Valence band maximum wrt. vacuum (PBE)	-6.888
Conduction band minimum wrt. vacuum (PBE)	-6.720

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.971
Direct band gap (HSE06)	1.043
Valence band maximum wrt. vacuum (HSE06)	-7.897
Conduction band minimum wrt. vacuum (HSE06)	-6.926

Effective masses

Property (VBM)	Value
Min eff. mass	2.57 m0
Max eff. mass	5.10 m0
DOS eff. mass	3.62 m0
Crystal coordinates	[0.500, 0.000]
Warping parameter	-0.002
Barrier height	> 10.5 meV
Distance to barrier	> 0.0193 Å-1

Property (CBM)	Value
Min eff. mass	1.77 m0
Max eff. mass	6.62 m0
DOS eff. mass	3.42 m0
Crystal coordinates	[0.005, 0.000]
Warping parameter	0.019
Barrier height	> 5.7 meV
Distance to barrier	> 0.0193 Å-1

Electronic properties

Born charges

ZClij	ux	uy	uz
Px	-0.70	0.08	-0.50
Py	-0.39	-0.40	-1.74
Pz	-0.06	-0.06	-0.15

ZClij	ux	uy	uz
Px	-0.44	0.73	-0.14
Py	0.56	-0.95	0.68
Pz	0.03	0.09	-0.15

ZClij	ux	uy	uz
Px	-0.70	-0.08	0.50
Py	0.39	-0.40	-1.74
Pz	0.06	-0.06	-0.15

ZClij	ux	uy	uz
Px	-0.44	-0.73	0.14
Py	-0.56	-0.95	0.68
Pz	-0.03	0.09	-0.15

ZAgij	ux	uy	uz
Px	1.45	0.00	0.00
Py	-0.00	3.19	1.27
Pz	0.00	-0.02	0.28

ZAgij	ux	uy	uz
Px	0.83	0.89	-1.02
Py	0.38	-0.50	0.86
Pz	-0.14	-0.05	0.32

ZClij	ux	uy	uz
Px	-0.70	-0.08	0.50
Py	0.39	-0.40	-1.74
Pz	0.06	-0.06	-0.15

ZClij	ux	uy	uz
Px	-0.44	-0.73	0.14
Py	-0.56	-0.95	0.68
Pz	-0.03	0.09	-0.15

ZClij	ux	uy	uz
Px	-0.70	0.08	-0.50
Py	-0.39	-0.40	-1.74
Pz	-0.06	-0.06	-0.15

ZClij	ux	uy	uz
Px	-0.44	0.73	-0.14
Py	0.56	-0.95	0.68
Pz	0.03	0.09	-0.15

ZAgij	ux	uy	uz
Px	1.45	-0.00	-0.00
Py	0.00	3.19	1.27
Pz	-0.00	-0.02	0.28

ZAgij	ux	uy	uz
Px	0.83	-0.89	1.02
Py	-0.38	-0.50	0.86
Pz	0.14	-0.05	0.32

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cl	-0.37
1	Cl	-0.37
2	Cl	-0.38
3	Cl	-0.38
4	Cl	-0.37
5	Cl	-0.37
6	Cl	-0.38
7	Cl	-0.38
8	Ag	0.65
9	Ag	0.65
10	Ag	0.84
11	Ag	0.84

Miscellaneous

Miscellaneous details
Unique ID	4AgCl2-1
Number of atoms	12
Number of species	2
Formula	Ag4Cl8
Reduced formula	AgCl2
Stoichiometry	AB2
Unit cell area [Å2]	56.863
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgCl2/Ag4Cl8-d137ff04a4e4
Old uid	Ag4Cl8-7633f3ab22dd
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	16
Layer group	p2/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	2.742
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.168
Direct band gap (PBE) [eV]	0.278

Miscellaneous details
gap_dir_nosoc	0.285
Vacuum level [eV]	1.380
Fermi level wrt. vacuum (PBE) [eV]	-6.804
Valence band maximum wrt. vacuum (PBE) [eV]	-6.888
Conduction band minimum wrt. vacuum (PBE) [eV]	-6.720
minhessianeig	-0.008
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.971
Direct band gap (HSE06) [eV]	1.043
Fermi level wrt. vacuum (HSE) [eV]	-7.412
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.897
Conduction band minimum wrt. vacuum (HSE06) [eV]	-6.926
Energy [eV]	-29.959
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]	0.004
Heat of formation [eV/atom]	-0.360