C2DB-logo

Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.097
Heat of formation [eV/atom] -0.110
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.130
Band gap (HSE06) [eV] 0.158
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.337 -0.278 0.000 Yes
2 -0.267 6.915 0.000 Yes
3 -0.000 -0.000 17.311 No
Lengths [Å] 6.343 6.920 17.311
Angles [°] 90.000 90.000 94.725

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula S4Cu6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 43.745
Thickness [Å] 2.314

S4Cu6 (2S2Cu3-4)
Heat of formation [eV/atom] -0.11
Energy above convex hull [eV/atom] 0.10
Monolayers from C2DB
S4Cu6 (2S2Cu3-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-2) -0.21 eV/atom
S2Cu4 (2SCu2-1) -0.16 eV/atom
S2Cu4 (2SCu2-2) -0.13 eV/atom
S4Cu6 (2S2Cu3-3) -0.12 eV/atom
S4Cu6, (2S2Cu3-4) -0.11 eV/atom
S6Cu12 (6SCu2-1) -0.10 eV/atom
Cu2S2 (2CuS-1) -0.10 eV/atom
Cu2S2 (2CuS-2) -0.09 eV/atom
Cu2S2 (2CuS-3) -0.05 eV/atom
Cu2S4 (2CuS2-1) -0.03 eV/atom
Cu2S2 (2CuS-4) -0.00 eV/atom
Cu2S2 (2CuS-5) 0.03 eV/atom
Cu2S2 (2CuS-6) 0.04 eV/atom
SCu2 (1SCu2-1) 0.12 eV/atom
Cu4S14 (2Cu2S7-1) 0.15 eV/atom
CuS2 (1CuS2-1) 0.16 eV/atom
CuS2 (1CuS2-2) 0.22 eV/atom
Cu2S5 (1Cu2S5-1) 0.27 eV/atom
CuS2 (1CuS2-3) 0.28 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
Cu6S6 -0.21 eV/atom
Cu2S4 -0.12 eV/atom
Cu 0.00 eV/atom
S48 0.00 eV/atom

A2B3/2S2Cu3/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 46.03 -0.30 -3.54
yy -0.34 11.19 -1.12
xy -3.66 -1.76 22.68
Stiffness tensor eigenvalues
Eigenvalue 0 11.01 N/m
Eigenvalue 1 22.32 N/m
Eigenvalue 2 46.57 N/m

cij [e/Å] xx yy xy
x 0.03 0.10 0.01
y 0.05 0.04 -0.27
z 0.00 0.00 -0.01
cijclamped [e/Å] xx yy xy
x -0.00 0.04 -0.02
y -0.01 0.08 -0.13
z -0.00 -0.00 -0.00

Key values [eV]
Band gap (PBE) 0.130
Direct band gap (PBE) 0.130
Valence band maximum wrt. vacuum (PBE) -5.382
Conduction band minimum wrt. vacuum (PBE) -5.252
DOS BZ

Key values [eV]
Band gap (HSE06) 0.158
Direct band gap (HSE06) 0.158
Valence band maximum wrt. vacuum (HSE06) -6.303
Conduction band minimum wrt. vacuum (HSE06) -6.145

ZSij ux uy uz
Px -1.83 -0.62 -1.11
Py -1.08 -1.63 -0.73
Pz -0.04 0.01 -0.11
ZSij ux uy uz
Px 1.12 -0.47 0.72
Py 1.68 2.55 -0.57
Pz 0.05 0.07 -0.10
ZCuij ux uy uz
Px 1.26 0.18 0.29
Py -0.71 -0.60 0.73
Pz 0.06 -0.09 0.06
ZCuij ux uy uz
Px 0.40 -0.39 -0.47
Py -1.71 0.87 0.06
Pz -0.07 -0.09 0.08
ZCuij ux uy uz
Px 0.01 0.94 0.38
Py 0.45 -1.26 -0.57
Pz 0.00 -0.02 0.04
ZSij ux uy uz
Px -0.78 -0.75 -0.11
Py 0.07 -0.48 -0.94
Pz 0.02 -0.00 -0.08
ZSij ux uy uz
Px 0.28 0.60 0.88
Py 0.52 1.19 0.87
Pz 0.00 0.05 -0.09
ZCuij ux uy uz
Px -0.55 -0.20 -0.61
Py -0.73 0.13 0.77
Pz -0.06 0.08 0.06
ZCuij ux uy uz
Px -0.46 -0.06 0.23
Py 1.12 0.28 0.00
Pz 0.09 0.08 0.06
ZCuij ux uy uz
Px 0.56 0.78 -0.21
Py 0.38 -1.04 0.37
Pz -0.04 -0.10 0.09

Atom No. Chemical symbol Charges [|e|]
0 S -0.63
1 S -0.67
2 S -0.64
3 S -0.67
4 Cu 0.43
5 Cu 0.49
6 Cu 0.43
7 Cu 0.47
8 Cu 0.31
9 Cu 0.48

A2B3/2S2Cu3/4/berry-phases0.png

A2B3/2S2Cu3/4/rpa-pol-x.png A2B3/2S2Cu3/4/rpa-pol-z.png
A2B3/2S2Cu3/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 27.900
Interband polarizability (y) [Å] 23.616
Interband polarizability (z) [Å] 0.280

Miscellaneous details
Unique ID 2S2Cu3-4
Number of atoms 10
Number of species 2
Formula S4Cu6
Reduced formula S2Cu3
Stoichiometry A2B3
Unit cell area [Å2] 43.745
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-dd022f1b1f0f
Old uid S4Cu6-9f12b2af4e83
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 2.314
Structure origin Wang23
Band gap (PBE) [eV] 0.130
Direct band gap (PBE) [eV] 0.130
gap_dir_nosoc 0.163
Vacuum level [eV] 2.389
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.317
Valence band maximum wrt. vacuum (PBE) [eV] -5.382
Conduction band minimum wrt. vacuum (PBE) [eV] -5.252
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.158
Direct band gap (HSE06) [eV] 0.158
Fermi level wrt. vacuum (HSE) [eV] -6.224
Valence band maximum wrt. vacuum (HSE06) [eV] -6.303
Conduction band minimum wrt. vacuum (HSE06) [eV] -6.145
Interband polarizability (x) [Å] 27.900
Interband polarizability (y) [Å] 23.616
Interband polarizability (z) [Å] 0.280
Energy [eV] -39.473
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
topology Not checked
Energy above convex hull [eV/atom] 0.097
Heat of formation [eV/atom] -0.110