Overview: S₄Ag₈

Structure info
Layer group	pbma
Layer group number	45
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.002
Heat of formation [eV/atom]	-0.073
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.028
Band gap (HSE06) [eV]	2.973

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	9.714	-0.000	0.000	Yes
2	0.000	5.888	0.000	Yes
3	0.000	-0.000	18.899	No

Lengths [Å]	9.714	5.888	18.899
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	45
Layer group	pbma
Space group number (bulk in AA-stacking)	57
Space group (bulk in AA-stacking)	Pbcm
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ag8S4
Stoichiometry	AB2
Number of atoms	12
Unit cell area [Å2]	57.198
Thickness [Å]	3.715

Stability

Convex hull

S4Ag8 (4SAg2-1)
Heat of formation [eV/atom]	-0.07
Energy above convex hull [eV/atom]	0.00

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	3.71	-0.84	-0.00
yy	-1.05	27.05	-0.00
xy	0.00	-0.00	21.44

Stiffness tensor eigenvalues
Eigenvalue 0	3.67 N/m
Eigenvalue 1	21.44 N/m
Eigenvalue 2	27.09 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.028
Direct band gap (PBE)	2.028
Valence band maximum wrt. vacuum (PBE)	-5.754
Conduction band minimum wrt. vacuum (PBE)	-3.726

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.973
Direct band gap (HSE06)	2.973
Valence band maximum wrt. vacuum (HSE06)	-6.631
Conduction band minimum wrt. vacuum (HSE06)	-3.658

Electronic properties

Born charges

ZAgij	ux	uy	uz
Px	0.29	0.23	0.41
Py	0.13	0.65	0.48
Pz	0.07	0.13	0.16

ZAgij	ux	uy	uz
Px	0.29	-0.23	0.41
Py	-0.13	0.65	-0.48
Pz	0.07	-0.13	0.16

ZAgij	ux	uy	uz
Px	0.63	-0.32	0.00
Py	-0.50	0.64	-0.00
Pz	0.00	-0.00	0.07

ZAgij	ux	uy	uz
Px	0.63	0.32	0.00
Py	0.50	0.64	0.00
Pz	0.00	0.00	0.06

ZSij	ux	uy	uz
Px	-0.91	-0.00	0.37
Py	-0.00	-1.29	-0.00
Pz	0.07	0.00	-0.22

ZSij	ux	uy	uz
Px	-0.91	0.00	0.37
Py	0.00	-1.29	0.00
Pz	0.07	-0.00	-0.22

ZAgij	ux	uy	uz
Px	0.29	0.23	-0.41
Py	0.13	0.65	-0.48
Pz	-0.07	-0.13	0.16

ZAgij	ux	uy	uz
Px	0.29	-0.23	-0.41
Py	-0.13	0.65	0.48
Pz	-0.07	0.13	0.16

ZAgij	ux	uy	uz
Px	0.63	0.32	0.00
Py	0.50	0.64	0.00
Pz	0.00	-0.00	0.07

ZAgij	ux	uy	uz
Px	0.63	-0.32	0.00
Py	-0.50	0.64	-0.00
Pz	0.00	0.00	0.06

ZSij	ux	uy	uz
Px	-0.91	-0.00	-0.37
Py	-0.00	-1.29	0.00
Pz	-0.07	-0.00	-0.22

ZSij	ux	uy	uz
Px	-0.91	0.00	-0.37
Py	0.00	-1.29	-0.00
Pz	-0.07	0.00	-0.22

Miscellaneous

Miscellaneous details
Unique ID	4SAg2-1
Number of atoms	12
Number of species	2
Formula	Ag8S4
Reduced formula	Ag2S
Stoichiometry	AB2
Unit cell area [Å2]	57.198
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S4Ag8-ecbca960fa40
Old uid	S4Ag8-8998896c4f0f
Space group (bulk in AA-stacking)	Pbcm
Space group number (bulk in AA-stacking)	57
Point group	mmm
Inversion symmetry	Yes
Layer group number	45
Layer group	pbma
2D Bravais type	Rectangular (op)
Thickness [Å]	3.715
Structure origin	Wang23
Band gap (PBE) [eV]	2.028
Direct band gap (PBE) [eV]	2.028

Miscellaneous details
gap_dir_nosoc	2.043
Vacuum level [eV]	2.450
Fermi level wrt. vacuum (PBE) [eV]	-4.740
Valence band maximum wrt. vacuum (PBE) [eV]	-5.754
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.726
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.973
Direct band gap (HSE06) [eV]	2.973
Fermi level wrt. vacuum (HSE) [eV]	-5.145
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.631
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.658
Energy [eV]	-39.913
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]	0.002
Heat of formation [eV/atom]	-0.073