Overview: Ag₄S₆

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.123
Heat of formation [eV/atom]	0.078
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.872
Band gap (HSE06) [eV]	1.509

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.155	0.480	0.000	Yes
2	-3.076	5.104	0.000	Yes
3	-0.000	0.000	20.573	No

Lengths [Å]	5.177	5.959	20.573
Angles [°]	90.000	90.000	115.754

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag4S6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	27.785
Thickness [Å]	5.537

Stability

Convex hull

Ag4S6 (2Ag2S3-2)
Heat of formation [eV/atom]	0.08
Energy above convex hull [eV/atom]	0.12

Monolayers from C2DB
S2Ag4 (2SAg2-1)	-0.08 eV/atom
S4Ag8 (4SAg2-1)	-0.07 eV/atom
S2Ag4 (2SAg2-2)	-0.04 eV/atom
S4Ag8 (4SAg2-2)	0.00 eV/atom
Ag6S6 (6AgS-1)	0.03 eV/atom
Ag2S2 (2AgS-1)	0.06 eV/atom
Ag2S4 (2AgS2-1)	0.07 eV/atom
Ag4S6 (2Ag2S3-1)	0.07 eV/atom
Ag4S6, (2Ag2S3-2)	0.08 eV/atom
Ag4S6 (2Ag2S3-3)	0.08 eV/atom
Ag4S6 (2Ag2S3-4)	0.09 eV/atom
Ag2S2 (2AgS-2)	0.12 eV/atom
Ag4S16 (4AgS4-1)	0.20 eV/atom
SAg2 (1SAg2-1)	0.23 eV/atom
Ag2S2 (2AgS-3)	0.23 eV/atom
Ag2S2 (2AgS-4)	0.25 eV/atom
Ag2S2 (2AgS-5)	0.28 eV/atom
AgS2 (1AgS2-1)	0.30 eV/atom
Ag2S5 (1Ag2S5-1)	0.30 eV/atom
Ag2S2 (2AgS-6)	0.30 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom
Ag2S4 (2AgS2-2)	0.37 eV/atom
AgS2 (1AgS2-2)	0.43 eV/atom
S2 (2S-1)	0.45 eV/atom
AgS2 (1AgS2-3)	0.49 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Ag4S2	-0.07 eV/atom
Ag4	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	37.43	9.94	0.11
yy	10.92	16.67	2.07
xy	0.26	2.23	23.93

Stiffness tensor eigenvalues
Eigenvalue 0	12.04 N/m
Eigenvalue 1	24.18 N/m
Eigenvalue 2	41.81 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.872
Direct band gap (PBE)	0.947
Valence band maximum wrt. vacuum (PBE)	-5.670
Conduction band minimum wrt. vacuum (PBE)	-4.798

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	1.509
Direct band gap (HSE06)	1.595
Valence band maximum wrt. vacuum (HSE06)	-6.324
Conduction band minimum wrt. vacuum (HSE06)	-4.815

Electronic properties

Born charges

ZAgij	ux	uy	uz
Px	1.22	0.03	0.03
Py	0.03	0.90	0.00
Pz	0.03	0.00	0.12

ZAgij	ux	uy	uz
Px	0.30	-0.02	0.03
Py	-0.02	0.48	0.00
Pz	-0.01	-0.00	0.13

ZSij	ux	uy	uz
Px	-0.23	-0.74	0.40
Py	-0.49	-0.75	-0.01
Pz	0.04	-0.08	-0.08

ZSij	ux	uy	uz
Px	-0.82	-0.06	-0.85
Py	-0.07	-0.11	-0.08
Pz	-0.09	-0.01	-0.10

ZSij	ux	uy	uz
Px	-0.47	0.78	0.39
Py	0.54	-0.51	0.08
Pz	0.03	0.08	-0.08

ZAgij	ux	uy	uz
Px	0.30	-0.02	0.03
Py	-0.02	0.48	0.00
Pz	-0.01	-0.00	0.13

ZAgij	ux	uy	uz
Px	1.22	0.03	0.03
Py	0.03	0.90	0.00
Pz	0.03	0.00	0.12

ZSij	ux	uy	uz
Px	-0.82	-0.06	-0.85
Py	-0.07	-0.11	-0.08
Pz	-0.09	-0.01	-0.10

ZSij	ux	uy	uz
Px	-0.23	-0.74	0.40
Py	-0.49	-0.75	-0.01
Pz	0.04	-0.08	-0.08

ZSij	ux	uy	uz
Px	-0.48	0.78	0.39
Py	0.54	-0.51	0.08
Pz	0.03	0.08	-0.08

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.31
1	Ag	0.23
2	Ag	0.23
3	Ag	0.31
4	S	-0.25
5	S	-0.04
6	S	-0.04
7	S	-0.25
8	S	-0.25
9	S	-0.25

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	5.685
Interband polarizability (y) [Å]	5.255
Interband polarizability (z) [Å]	0.526

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.79
Phonons only (y)	1.52
Phonons only (z)	0.01
Total (phonons + electrons) (x)	6.47
Total (phonons + electrons) (y)	6.78
Total (phonons + electrons) (z)	0.54

Miscellaneous

Miscellaneous details
Unique ID	2Ag2S3-2
Number of atoms	10
Number of species	2
Formula	Ag4S6
Reduced formula	Ag2S3
Stoichiometry	A2B3
Unit cell area [Å2]	27.785
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-600940babfc3
Old uid	Ag4S6-69563442b3e8
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	5.537
Structure origin	Wang23
Band gap (PBE) [eV]	0.872
Direct band gap (PBE) [eV]	0.947
gap_dir_nosoc	0.949
Vacuum level [eV]	3.866
Fermi level wrt. vacuum (PBE) [eV]	-5.234
Valence band maximum wrt. vacuum (PBE) [eV]	-5.670
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.798

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.509
Direct band gap (HSE06) [eV]	1.595
Fermi level wrt. vacuum (HSE) [eV]	-5.570
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.324
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.815
Interband polarizability (x) [Å]	5.685
Interband polarizability (y) [Å]	5.255
Interband polarizability (z) [Å]	0.526
Static polarizability (phonons) (x) [Å]	0.787
Static polarizability (phonons + electrons) (x) [Å]	6.473
Static polarizability (phonons) (y) [Å]	1.525
Static polarizability (phonons + electrons) (y) [Å]	6.780
Static polarizability (phonons) (z) [Å]	0.015
Static polarizability (phonons + electrons) (z) [Å]	0.541
Energy [eV]	-35.046
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]	0.123
Heat of formation [eV/atom]	0.078