Overview: Ag₂S₄

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.104
Heat of formation [eV/atom]	0.066
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.883	-0.000	0.000	Yes
2	0.000	6.039	0.000	Yes
3	0.000	0.000	16.359	No

Lengths [Å]	5.883	6.039	16.359
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag2S4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	35.525
Thickness [Å]	1.119

Stability

Convex hull

Ag2S4 (2AgS2-1)
Heat of formation [eV/atom]	0.07
Energy above convex hull [eV/atom]	0.10

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]

-0.12

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	23.36	7.95	-0.00
yy	8.30	26.92	-0.00
xy	0.00	0.00	21.78

Stiffness tensor eigenvalues
Eigenvalue 0	16.83 N/m
Eigenvalue 1	21.78 N/m
Eigenvalue 2	33.46 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.838

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.47
1	Ag	0.47
2	S	-0.23
3	S	-0.23
4	S	-0.24
5	S	-0.24

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	14.530
Interband polarizability (y) [Å]	18.955
Interband polarizability (z) [Å]	0.223
Plasma frequency (x) [eV Å0.5]	4.134
Plasma frequency (y) [eV Å0.5]	6.088

Miscellaneous

Miscellaneous details
Unique ID	2AgS2-1
Number of atoms	6
Number of species	2
Formula	Ag2S4
Reduced formula	AgS2
Stoichiometry	AB2
Unit cell area [Å2]	35.525
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgS2/Ag2S4-6f1b5ccc63c1
Old uid	Ag2S4-6f1b5ccc63c1
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	1.119
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.215
Fermi level wrt. vacuum (PBE) [eV]	-4.838
minhessianeig	-0.122
Dynamically stable	No
Interband polarizability (x) [Å]	14.530
Interband polarizability (y) [Å]	18.955
Interband polarizability (z) [Å]	0.223
Plasma frequency (x) [eV Å0.5]	4.134
Plasma frequency (y) [eV Å0.5]	6.088
Energy [eV]	-21.594
Magnetic	No
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]	0.104
Heat of formation [eV/atom]	0.066