4AgCl-1

Overview: Ag₄Cl₄ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Optical properties

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.008
Heat of formation [eV/atom]	-0.431
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.996
Band gap (HSE06) [eV]	3.321

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.172	0.000	0.000	Yes
2	-0.000	7.585	0.000	Yes
3	-0.000	-0.000	18.239	No

Lengths [Å]	4.172	7.585	18.239
Angles [°]	90.000	90.000	90.000

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag₄Cl₄
Stoichiometry	AB
Number of atoms	8
Unit cell area [Å²]	31.641
Thickness [Å]	3.244

Ag₄Cl₄ (4AgCl-1)
Heat of formation [eV/atom]	-0.43
Energy above convex hull [eV/atom]	0.01

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	8.98	7.30	-0.00
yy	8.18	16.37	-0.00
xy	0.00	0.00	6.12

Stiffness tensor eigenvalues
Eigenvalue 0	4.11 N/m
Eigenvalue 1	6.12 N/m
Eigenvalue 2	21.25 N/m

Key values [eV]
Band gap (PBE)	1.996
Direct band gap (PBE)	1.996
Valence band maximum wrt. vacuum (PBE)	-5.944
Conduction band minimum wrt. vacuum (PBE)	-3.948

Key values [eV]
Band gap (HSE06)	3.321
Direct band gap (HSE06)	3.321
Valence band maximum wrt. vacuum (HSE06)	-7.055
Conduction band minimum wrt. vacuum (HSE06)	-3.734

Z^Ag_ij	u_x	u_y	u_z
P_x	1.01	0.11	0.09
P_y	0.20	1.17	-0.03
P_z	0.02	-0.01	0.33

Z^Ag_ij	u_x	u_y	u_z
P_x	1.01	0.11	0.09
P_y	0.20	1.17	-0.03
P_z	0.02	-0.01	0.33

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.01	-0.02	0.08
P_y	0.02	-1.17	0.03
P_z	0.00	0.01	-0.33

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.01	-0.02	0.08
P_y	0.02	-1.17	0.03
P_z	0.00	0.01	-0.33

Z^Ag_ij	u_x	u_y	u_z
P_x	1.01	-0.11	-0.09
P_y	-0.20	1.17	-0.03
P_z	-0.02	-0.01	0.33

Z^Ag_ij	u_x	u_y	u_z
P_x	1.01	-0.11	-0.09
P_y	-0.20	1.17	-0.03
P_z	-0.02	-0.01	0.33

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.01	0.02	-0.08
P_y	-0.02	-1.17	0.03
P_z	-0.00	0.01	-0.33

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.01	0.02	-0.08
P_y	-0.02	-1.17	0.03
P_z	-0.00	0.01	-0.33

Atom No.	Chemical symbol	Charges [\|e\|]
0	Ag	0.53
1	Ag	0.53
2	Ag	0.53
3	Ag	0.53
4	Cl	-0.53
5	Cl	-0.53
6	Cl	-0.53
7	Cl	-0.53

Properties
Interband polarizability (x) [Å]	1.432
Interband polarizability (y) [Å]	1.580
Interband polarizability (z) [Å]	0.342

Static polarizability [Å]
Phonons only (x)	1.49
Phonons only (y)	5.45
Phonons only (z)	0.20
Total (phonons + electrons) (x)	2.92
Total (phonons + electrons) (y)	7.03
Total (phonons + electrons) (z)	0.54

Miscellaneous details
Unique ID	4AgCl-1
Number of atoms	8
Number of species	2
Formula	Ag₄Cl₄
Reduced formula	AgCl
Stoichiometry	AB
Unit cell area [Å²]	31.641
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag4Cl4-faddac73ccd5
Old uid	Ag4Cl4-5f2ee533bb46
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	3.244
Structure origin	Wang23
Band gap (PBE) [eV]	1.996
Direct band gap (PBE) [eV]	1.996
gap_dir_nosoc	2.017
Vacuum level [eV]	2.891
Fermi level wrt. vacuum (PBE) [eV]	-4.946
Valence band maximum wrt. vacuum (PBE) [eV]	-5.944
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.948

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.321
Direct band gap (HSE06) [eV]	3.321
Fermi level wrt. vacuum (HSE) [eV]	-5.395
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.055
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.734
Interband polarizability (x) [Å]	1.432
Interband polarizability (y) [Å]	1.580
Interband polarizability (z) [Å]	0.342
Static polarizability (phonons) (x) [Å]	1.489
Static polarizability (phonons + electrons) (x) [Å]	2.921
Static polarizability (phonons) (y) [Å]	5.449
Static polarizability (phonons + electrons) (y) [Å]	7.029
Static polarizability (phonons) (z) [Å]	0.196
Static polarizability (phonons + electrons) (z) [Å]	0.538
Energy [eV]	-21.946
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]	0.008
Heat of formation [eV/atom]	-0.431

Overview: Ag4Cl4

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Stiffness tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Electronic properties

Born charges

Bader charges

Optical properties

Optical polarizability

Infrared polarizability

Miscellaneous