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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.075
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.686
Band gap (HSE06) [eV] 2.619
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.886 0.000 0.000 Yes
2 -0.000 5.886 0.000 Yes
3 0.000 0.000 17.550 No
Lengths [Å] 5.886 5.886 17.550
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula S2Ag4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 34.649
Thickness [Å] 2.490

S2Ag4 (2SAg2-1)
Heat of formation [eV/atom] -0.08
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

AB2/2SAg2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 22.64 4.27 0.00
yy 4.27 22.64 0.00
xy 0.00 0.00 25.56
Stiffness tensor eigenvalues
Eigenvalue 0 18.37 N/m
Eigenvalue 1 25.56 N/m
Eigenvalue 2 26.91 N/m

Key values [eV]
Band gap (PBE) 1.686
Direct band gap (PBE) 1.686
Valence band maximum wrt. vacuum (PBE) -5.702
Conduction band minimum wrt. vacuum (PBE) -4.016
DOS BZ

Key values [eV]
Band gap (HSE06) 2.619
Direct band gap (HSE06) 2.619
Valence band maximum wrt. vacuum (HSE06) -6.579
Conduction band minimum wrt. vacuum (HSE06) -3.960

ZSij ux uy uz
Px -1.28 0.00 0.00
Py -0.00 -1.28 0.00
Pz 0.00 0.00 -0.14
ZAgij ux uy uz
Px 0.64 -0.38 0.33
Py -0.38 0.64 -0.33
Pz 0.08 -0.08 0.07
ZAgij ux uy uz
Px 0.64 -0.38 -0.33
Py -0.38 0.64 0.33
Pz -0.08 0.08 0.07
ZSij ux uy uz
Px -1.28 -0.00 0.00
Py 0.00 -1.28 -0.00
Pz 0.00 -0.00 -0.14
ZAgij ux uy uz
Px 0.64 0.38 -0.33
Py 0.38 0.64 -0.33
Pz -0.08 -0.08 0.07
ZAgij ux uy uz
Px 0.64 0.38 0.33
Py 0.38 0.64 0.33
Pz 0.08 0.08 0.07

Atom No. Chemical symbol Charges [|e|]
0 S -0.53
1 S -0.53
2 Ag 0.27
3 Ag 0.27
4 Ag 0.27
5 Ag 0.27

AB2/2SAg2/1/rpa-pol-x.png AB2/2SAg2/1/rpa-pol-z.png
AB2/2SAg2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.150
Interband polarizability (y) [Å] 2.150
Interband polarizability (z) [Å] 0.258

AB2/2SAg2/1/ir-pol-x.png AB2/2SAg2/1/ir-pol-z.png
AB2/2SAg2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.20
Phonons only (y) 0.20
Phonons only (z) 0.00
Total (phonons + electrons) (x) 2.35
Total (phonons + electrons) (y) 2.35
Total (phonons + electrons) (z) 0.26

Miscellaneous details
Unique ID 2SAg2-1
Number of atoms 6
Number of species 2
Formula S2Ag4
Reduced formula SAg2
Stoichiometry AB2
Unit cell area [Å2] 34.649
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S2Ag4-f5e361ed59c5
Old uid S2Ag4-b7ce19981b42
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 2.490
Structure origin Wang23
Band gap (PBE) [eV] 1.686
Direct band gap (PBE) [eV] 1.686
gap_dir_nosoc 1.762
Vacuum level [eV] 2.194
Fermi level wrt. vacuum (PBE) [eV] -4.859
Valence band maximum wrt. vacuum (PBE) [eV] -5.702
Conduction band minimum wrt. vacuum (PBE) [eV] -4.016
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.619
Direct band gap (HSE06) [eV] 2.619
Fermi level wrt. vacuum (HSE) [eV] -5.270
Valence band maximum wrt. vacuum (HSE06) [eV] -6.579
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.960
Interband polarizability (x) [Å] 2.150
Interband polarizability (y) [Å] 2.150
Interband polarizability (z) [Å] 0.258
Static polarizability (phonons) (x) [Å] 0.203
Static polarizability (phonons + electrons) (x) [Å] 2.353
Static polarizability (phonons) (y) [Å] 0.204
Static polarizability (phonons + electrons) (y) [Å] 2.354
Static polarizability (phonons) (z) [Å] 0.002
Static polarizability (phonons + electrons) (z) [Å] 0.260
Energy [eV] -19.967
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] 0.000
Heat of formation [eV/atom] -0.075