Overview: Ag₄S₆

Structure info
Layer group	p1
Layer group number	1
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.130
Heat of formation [eV/atom]	0.085
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.618
Band gap (HSE06) [eV]	1.390

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.580	0.353	0.000	Yes
2	-0.323	11.358	0.000	Yes
3	0.000	-0.000	17.005	No

Lengths [Å]	5.591	11.363	17.005
Angles [°]	90.000	90.000	88.002

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	1
Layer group	p1
Space group number (bulk in AA-stacking)	1
Space group (bulk in AA-stacking)	P1
Point group	1
Inversion symmetry	No

Structure data
Formula	Ag4S6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	63.489
Thickness [Å]	1.991

Stability

Convex hull

Ag4S6 (2Ag2S3-3)
Heat of formation [eV/atom]	0.08
Energy above convex hull [eV/atom]	0.13

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	21.29	5.44	2.13
yy	5.68	12.47	4.24
xy	2.34	4.54	10.08

Stiffness tensor eigenvalues
Eigenvalue 0	6.50 N/m
Eigenvalue 1	12.29 N/m
Eigenvalue 2	25.05 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.01	0.07	-0.02
y	-0.04	-0.04	0.01
z	-0.00	0.00	0.00

cijclamped [e/Å]	xx	yy	xy
x	-0.00	0.05	-0.03
y	-0.01	-0.01	0.00
z	0.00	-0.00	0.00

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.618
Direct band gap (PBE)	0.858
Valence band maximum wrt. vacuum (PBE)	-4.897
Conduction band minimum wrt. vacuum (PBE)	-4.279

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	1.390
Direct band gap (HSE06)	1.615
Valence band maximum wrt. vacuum (HSE06)	-5.601
Conduction band minimum wrt. vacuum (HSE06)	-4.211

Electronic properties

Born charges

ZSij	ux	uy	uz
Px	-1.10	1.23	0.43
Py	0.98	0.10	-1.08
Pz	-0.01	-0.12	0.01

ZSij	ux	uy	uz
Px	-0.38	0.12	-0.30
Py	0.02	-0.86	-0.05
Pz	-0.00	-0.01	-0.09

ZSij	ux	uy	uz
Px	-0.99	0.41	-0.11
Py	0.32	-0.77	-0.20
Pz	-0.01	0.02	-0.09

ZAgij	ux	uy	uz
Px	0.37	0.47	-0.19
Py	-0.32	0.58	-0.07
Pz	0.03	-0.00	0.12

ZAgij	ux	uy	uz
Px	1.06	-0.64	-0.13
Py	0.01	1.16	0.28
Pz	0.02	-0.00	0.11

ZSij	ux	uy	uz
Px	0.96	-1.04	-0.79
Py	-0.42	-0.55	0.84
Pz	-0.06	0.09	-0.06

ZSij	ux	uy	uz
Px	-0.88	-0.24	0.98
Py	0.11	-0.01	-0.59
Pz	-0.00	-0.02	-0.10

ZSij	ux	uy	uz
Px	-0.06	-0.36	-0.39
Py	-0.58	-0.56	0.82
Pz	0.01	0.03	-0.10

ZAgij	ux	uy	uz
Px	0.74	-0.06	0.36
Py	-0.06	0.13	-0.21
Pz	0.02	-0.02	0.09

ZAgij	ux	uy	uz
Px	0.28	0.12	0.13
Py	-0.05	0.78	0.27
Pz	0.00	0.03	0.10

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	S	-0.13
1	S	-0.12
2	S	-0.29
3	S	-0.28
4	S	-0.29
5	S	-0.22
6	Ag	0.36
7	Ag	0.30
8	Ag	0.36
9	Ag	0.30

Miscellaneous

Miscellaneous details
Unique ID	2Ag2S3-3
Number of atoms	10
Number of species	2
Formula	Ag4S6
Reduced formula	Ag2S3
Stoichiometry	A2B3
Unit cell area [Å2]	63.489
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-c12f857d26ad
Old uid	Ag4S6-2333044b3ce4
Space group (bulk in AA-stacking)	P1
Space group number (bulk in AA-stacking)	1
Point group	1
Inversion symmetry	No
Layer group number	1
Layer group	p1
2D Bravais type	Oblique (mp)
Thickness [Å]	1.991
Structure origin	Wang23
Band gap (PBE) [eV]	0.618
Direct band gap (PBE) [eV]	0.858

Miscellaneous details
gap_dir_nosoc	0.869
Vacuum level [eV]	1.969
Fermi level wrt. vacuum (PBE) [eV]	-4.588
Valence band maximum wrt. vacuum (PBE) [eV]	-4.897
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.279
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.390
Direct band gap (HSE06) [eV]	1.615
Fermi level wrt. vacuum (HSE) [eV]	-4.906
Valence band maximum wrt. vacuum (HSE06) [eV]	-5.601
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.211
Energy [eV]	-34.978
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]	0.130
Heat of formation [eV/atom]	0.085