Overview: Ag₄Cl₄

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.061
Heat of formation [eV/atom]	-0.377
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.402

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.577	0.000	0.000	Yes
2	-0.000	5.639	0.000	Yes
3	0.000	-0.000	22.183	No

Lengths [Å]	4.577	5.639	22.183
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ag4Cl4
Stoichiometry	AB
Number of atoms	8
Unit cell area [Å2]	25.811
Thickness [Å]	7.064

Stability

Convex hull

Ag4Cl4 (4AgCl-4)
Heat of formation [eV/atom]	-0.38
Energy above convex hull [eV/atom]	0.06

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]

-0.56

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	38.54	-1.89	0.00
yy	-1.42	8.96	-0.00
xy	0.00	-0.00	5.95

Stiffness tensor eigenvalues
Eigenvalue 0	5.95 N/m
Eigenvalue 1	8.87 N/m
Eigenvalue 2	38.63 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.402
Direct band gap (PBE)	1.457
Valence band maximum wrt. vacuum (PBE)	-6.222
Conduction band minimum wrt. vacuum (PBE)	-4.820

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.52
1	Ag	0.52
2	Ag	0.51
3	Ag	0.51
4	Cl	-0.56
5	Cl	-0.56
6	Cl	-0.47
7	Cl	-0.47

Miscellaneous

Miscellaneous details
Unique ID	4AgCl-4
Number of atoms	8
Number of species	2
Formula	Ag4Cl4
Reduced formula	AgCl
Stoichiometry	AB
Unit cell area [Å2]	25.811
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag4Cl4-94e4ea0c0170
Old uid	Ag4Cl4-1e8731aabc75
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	7.064
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	1.402
Direct band gap (PBE) [eV]	1.457
gap_dir_nosoc	1.495
Vacuum level [eV]	3.003
Fermi level wrt. vacuum (PBE) [eV]	-5.521
Valence band maximum wrt. vacuum (PBE) [eV]	-6.222
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.820
minhessianeig	-0.561
Dynamically stable	No
Energy [eV]	-21.517
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]	0.061
Heat of formation [eV/atom]	-0.377