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Structure info
Layer group pmma
Layer group number 41
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.034
Heat of formation [eV/atom] -0.041
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.999
Band gap (HSE06) [eV] 2.906
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.670 0.001 0.000 Yes
2 0.005 6.560 0.000 Yes
3 0.000 0.000 18.691 No
Lengths [Å] 4.670 6.560 18.691
Angles [°] 90.000 90.000 89.945

Symmetries
2D Bravais type Rectangular (op)
Layer group number 41
Layer group pmma
Space group number (bulk in AA-stacking) 51
Space group (bulk in AA-stacking) Pmma
Point group mmm
Inversion symmetry Yes
Structure data
Formula S2Ag4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 30.637
Thickness [Å] 3.487

S2Ag4 (2SAg2-2)
Heat of formation [eV/atom] -0.04
Energy above convex hull [eV/atom] 0.03
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

AB2/2SAg2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

Cij (N/m) xx yy xy
xx 64.25 2.23 -0.02
yy 2.20 2.84 0.01
xy -0.06 -0.00 6.53
Stiffness tensor eigenvalues
Eigenvalue 0 2.76 N/m
Eigenvalue 1 6.53 N/m
Eigenvalue 2 64.33 N/m

Key values [eV]
Band gap (PBE) 1.999
Direct band gap (PBE) 2.004
Valence band maximum wrt. vacuum (PBE) -5.699
Conduction band minimum wrt. vacuum (PBE) -3.700
DOS BZ

Key values [eV]
Band gap (HSE06) 2.906
Direct band gap (HSE06) 2.925
Valence band maximum wrt. vacuum (HSE06) -6.538
Conduction band minimum wrt. vacuum (HSE06) -3.631

ZSij ux uy uz
Px -1.16 0.00 -0.00
Py -0.00 -0.92 0.00
Pz 0.00 0.00 -0.26
ZAgij ux uy uz
Px 0.08 0.00 -0.00
Py 0.00 0.58 -0.54
Pz -0.00 -0.12 0.12
ZAgij ux uy uz
Px 1.08 -0.00 0.00
Py 0.00 0.34 -0.00
Pz 0.00 -0.00 0.13
ZSij ux uy uz
Px -1.16 0.00 -0.00
Py -0.00 -0.92 0.00
Pz 0.00 0.00 -0.26
ZAgij ux uy uz
Px 0.08 0.00 0.00
Py 0.00 0.58 0.54
Pz 0.00 0.12 0.12
ZAgij ux uy uz
Px 1.08 -0.00 0.00
Py 0.00 0.34 -0.00
Pz 0.00 -0.00 0.13

Atom No. Chemical symbol Charges [|e|]
0 S -0.54
1 S -0.54
2 Ag 0.23
3 Ag 0.23
4 Ag 0.30
5 Ag 0.30

AB2/2SAg2/2/rpa-pol-x.png AB2/2SAg2/2/rpa-pol-z.png
AB2/2SAg2/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.525
Interband polarizability (y) [Å] 1.506
Interband polarizability (z) [Å] 0.320

AB2/2SAg2/2/ir-pol-x.png AB2/2SAg2/2/ir-pol-z.png
AB2/2SAg2/2/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.14
Phonons only (y) 0.47
Phonons only (z) 0.02
Total (phonons + electrons) (x) 2.66
Total (phonons + electrons) (y) 1.97
Total (phonons + electrons) (z) 0.34

Miscellaneous details
Unique ID 2SAg2-2
Number of atoms 6
Number of species 2
Formula S2Ag4
Reduced formula SAg2
Stoichiometry AB2
Unit cell area [Å2] 30.637
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S2Ag4-3ce53379e403
Old uid S2Ag4-76e73a43a5db
Space group (bulk in AA-stacking) Pmma
Space group number (bulk in AA-stacking) 51
Point group mmm
Inversion symmetry Yes
Layer group number 41
Layer group pmma
2D Bravais type Rectangular (op)
Thickness [Å] 3.487
Structure origin Wang23
Band gap (PBE) [eV] 1.999
Direct band gap (PBE) [eV] 2.004
gap_dir_nosoc 2.020
Vacuum level [eV] 2.345
Fermi level wrt. vacuum (PBE) [eV] -4.699
Valence band maximum wrt. vacuum (PBE) [eV] -5.699
Conduction band minimum wrt. vacuum (PBE) [eV] -3.700
Miscellaneous details
minhessianeig 0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.906
Direct band gap (HSE06) [eV] 2.925
Fermi level wrt. vacuum (HSE) [eV] -5.084
Valence band maximum wrt. vacuum (HSE06) [eV] -6.538
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.631
Interband polarizability (x) [Å] 2.525
Interband polarizability (y) [Å] 1.506
Interband polarizability (z) [Å] 0.320
Static polarizability (phonons) (x) [Å] 0.136
Static polarizability (phonons + electrons) (x) [Å] 2.661
Static polarizability (phonons) (y) [Å] 0.466
Static polarizability (phonons + electrons) (y) [Å] 1.972
Static polarizability (phonons) (z) [Å] 0.017
Static polarizability (phonons + electrons) (z) [Å] 0.337
Energy [eV] -19.763
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] 0.034
Heat of formation [eV/atom] -0.041