4AgCl2-2

Overview: Ag₄Cl₈ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Structure info
Layer group	p11a
Layer group number	5
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.080
Heat of formation [eV/atom]	-0.284
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.255
Band gap (HSE06) [eV]	0.778

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.376	0.587	0.000	Yes
2	6.491	8.568	0.000	Yes
3	0.000	0.000	22.120	No

Lengths [Å]	6.403	10.750	22.120
Angles [°]	90.000	90.000	47.594

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	5
Layer group	p11a
Space group number (bulk in AA-stacking)	7
Space group (bulk in AA-stacking)	Pc
Point group	m
Inversion symmetry	No

Structure data
Formula	Ag₄Cl₈
Stoichiometry	AB₂
Number of atoms	12
Unit cell area [Å²]	50.824
Thickness [Å]	7.043

Ag₄Cl₈ (4AgCl2-2)
Heat of formation [eV/atom]	-0.28
Energy above convex hull [eV/atom]	0.08

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

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

C_ij (N/m)	xx	yy	xy
xx	6.78	4.60	-0.49
yy	5.00	20.97	0.33
xy	-0.71	0.69	1.19

Stiffness tensor eigenvalues
Eigenvalue 0	1.07 N/m
Eigenvalue 1	5.43 N/m
Eigenvalue 2	22.44 N/m

c_ij [e/Å]	xx	yy	xy
x	-0.01	0.01	0.01
y	-0.10	0.05	-0.09
z	-0.00	0.00	0.00

c_ij^clamped [e/Å]	xx	yy	xy
x	-0.02	0.01	0.03
y	-0.14	0.10	-0.05
z	-0.00	0.00	0.00

Key values [eV]
Band gap (PBE)	0.255
Direct band gap (PBE)	0.318
Valence band maximum wrt. vacuum (PBE)	-7.512
Conduction band minimum wrt. vacuum (PBE)	-7.257

Key values [eV]
Band gap (HSE06)	0.778
Direct band gap (HSE06)	0.778
Valence band maximum wrt. vacuum (HSE06)	-8.320
Conduction band minimum wrt. vacuum (HSE06)	-7.542

Z^Ag_ij	u_x	u_y	u_z
P_x	0.66	-0.00	-0.21
P_y	-0.27	0.66	0.15
P_z	-0.04	0.01	0.14

Z^Ag_ij	u_x	u_y	u_z
P_x	1.11	-0.03	0.05
P_y	-0.13	2.91	0.86
P_z	0.01	-0.01	0.38

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.05	-0.06	0.06
P_y	-0.01	-0.34	0.76
P_z	0.00	0.03	-0.17

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.05	-0.06	-0.06
P_y	-0.01	-0.34	-0.76
P_z	-0.00	-0.03	-0.17

Z^Cl_ij	u_x	u_y	u_z
P_x	0.04	0.19	-0.19
P_y	0.32	0.94	-0.05
P_z	-0.01	-0.05	0.09

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.45	-0.14	-0.06
P_y	0.11	-3.95	-0.46
P_z	-0.02	0.09	0.04

Z^Ag_ij	u_x	u_y	u_z
P_x	0.66	-0.00	0.21
P_y	-0.27	0.66	-0.15
P_z	0.04	-0.01	0.14

Z^Ag_ij	u_x	u_y	u_z
P_x	1.11	-0.03	-0.05
P_y	-0.13	2.91	-0.86
P_z	-0.01	0.01	0.38

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.31	0.03	-0.10
P_y	-0.03	-0.22	-0.70
P_z	-0.01	0.04	-0.49

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.31	0.03	0.10
P_y	-0.03	-0.22	0.70
P_z	0.01	-0.04	-0.49

Z^Cl_ij	u_x	u_y	u_z
P_x	0.04	0.19	0.19
P_y	0.32	0.94	0.05
P_z	0.01	0.05	0.09

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.45	-0.14	0.06
P_y	0.11	-3.95	0.46
P_z	0.02	-0.09	0.04

Atom No.	Chemical symbol	Charges [\|e\|]
0	Ag	0.61
1	Ag	0.61
2	Ag	0.84
3	Ag	0.84
4	Cl	-0.43
5	Cl	-0.32
6	Cl	-0.43
7	Cl	-0.32
8	Cl	-0.36
9	Cl	-0.36
10	Cl	-0.35
11	Cl	-0.35

Miscellaneous details
Unique ID	4AgCl2-2
Number of atoms	12
Number of species	2
Formula	Ag₄Cl₈
Reduced formula	AgCl₂
Stoichiometry	AB₂
Unit cell area [Å²]	50.824
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgCl2/Ag4Cl8-d78b94cb1996
Old uid	Ag4Cl8-e7efa0b07b04
Space group (bulk in AA-stacking)	Pc
Space group number (bulk in AA-stacking)	7
Point group	m
Inversion symmetry	No
Layer group number	5
Layer group	p11a
2D Bravais type	Oblique (mp)
Thickness [Å]	7.043
Structure origin	Wang23
Band gap (PBE) [eV]	0.255
Direct band gap (PBE) [eV]	0.318

Miscellaneous details
gap_dir_nosoc	0.349
Vacuum level [eV]	2.446
Fermi level wrt. vacuum (PBE) [eV]	-7.385
Valence band maximum wrt. vacuum (PBE) [eV]	-7.512
Conduction band minimum wrt. vacuum (PBE) [eV]	-7.257
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.778
Direct band gap (HSE06) [eV]	0.778
Fermi level wrt. vacuum (HSE) [eV]	-7.931
Valence band maximum wrt. vacuum (HSE06) [eV]	-8.320
Conduction band minimum wrt. vacuum (HSE06) [eV]	-7.542
Energy [eV]	-29.047
Magnetic	No
Total magnetic moment [μ_B]	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]	0.080
Heat of formation [eV/atom]	-0.284

Overview: Ag4Cl8

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Stiffness tensor

Piezoelectric tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Electronic properties

Born charges

Bader charges

Miscellaneous