Overview: Ag₄S₆

Structure info
Layer group	p112/a
Layer group number	7
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.113
Heat of formation [eV/atom]	0.068
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.476
Band gap (HSE06) [eV]	2.534

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	18.581	2.290	0.000	Yes
2	5.068	3.920	0.000	Yes
3	-0.000	0.000	18.902	No

Lengths [Å]	18.722	6.407	18.902
Angles [°]	90.000	90.000	30.690

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	7
Layer group	p112/a
Space group number (bulk in AA-stacking)	13
Space group (bulk in AA-stacking)	P2/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag4S6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	61.223
Thickness [Å]	3.384

Stability

Convex hull

Ag4S6 (2Ag2S3-1)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.11

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	2.58	1.66	2.22
yy	2.65	9.15	5.37
xy	1.95	4.91	5.78

Stiffness tensor eigenvalues
Eigenvalue 0	1.64 N/m
Eigenvalue 1	2.22 N/m
Eigenvalue 2	13.65 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.476
Direct band gap (PBE)	1.579
Valence band maximum wrt. vacuum (PBE)	-5.100
Conduction band minimum wrt. vacuum (PBE)	-3.625

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.534
Direct band gap (HSE06)	2.639
Valence band maximum wrt. vacuum (HSE06)	-5.814
Conduction band minimum wrt. vacuum (HSE06)	-3.280

Electronic properties

Born charges

ZAgij	ux	uy	uz
Px	0.56	-0.02	0.00
Py	0.24	0.13	0.00
Pz	0.00	-0.00	0.12

ZAgij	ux	uy	uz
Px	0.26	-0.08	0.03
Py	-0.05	0.32	-0.46
Pz	0.02	-0.10	0.16

ZSij	ux	uy	uz
Px	-0.35	-0.04	-0.09
Py	-0.15	-0.84	-0.17
Pz	-0.04	0.04	-0.07

ZSij	ux	uy	uz
Px	-0.35	-0.04	0.09
Py	-0.15	-0.84	0.17
Pz	0.04	-0.04	-0.07

ZSij	ux	uy	uz
Px	-0.11	0.18	0.00
Py	0.10	1.22	0.00
Pz	-0.00	0.00	-0.15

ZAgij	ux	uy	uz
Px	0.56	-0.02	-0.00
Py	0.24	0.13	-0.00
Pz	-0.00	0.00	0.12

ZAgij	ux	uy	uz
Px	0.26	-0.08	-0.03
Py	-0.05	0.32	0.46
Pz	-0.02	0.10	0.16

ZSij	ux	uy	uz
Px	-0.35	-0.04	-0.09
Py	-0.15	-0.84	-0.17
Pz	-0.04	0.04	-0.07

ZSij	ux	uy	uz
Px	-0.35	-0.04	0.09
Py	-0.15	-0.84	0.17
Pz	0.04	-0.04	-0.07

ZSij	ux	uy	uz
Px	-0.11	0.18	-0.00
Py	0.10	1.22	-0.00
Pz	0.00	-0.00	-0.15

Miscellaneous

Miscellaneous details
Unique ID	2Ag2S3-1
Number of atoms	10
Number of species	2
Formula	Ag4S6
Reduced formula	Ag2S3
Stoichiometry	A2B3
Unit cell area [Å2]	61.223
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-bf83a55fce2a
Old uid	Ag4S6-637212b8fae2
Space group (bulk in AA-stacking)	P2/c
Space group number (bulk in AA-stacking)	13
Point group	2/m
Inversion symmetry	Yes
Layer group number	7
Layer group	p112/a
2D Bravais type	Oblique (mp)
Thickness [Å]	3.384
Structure origin	Wang23
Band gap (PBE) [eV]	1.476
Direct band gap (PBE) [eV]	1.579

Miscellaneous details
gap_dir_nosoc	1.582
Vacuum level [eV]	1.843
Fermi level wrt. vacuum (PBE) [eV]	-4.363
Valence band maximum wrt. vacuum (PBE) [eV]	-5.100
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.625
minhessianeig	-0.003
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.534
Direct band gap (HSE06) [eV]	2.639
Fermi level wrt. vacuum (HSE) [eV]	-4.547
Valence band maximum wrt. vacuum (HSE06) [eV]	-5.814
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.280
Energy [eV]	-35.145
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]	0.113
Heat of formation [eV/atom]	0.068