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Structure info
Layer group p42_12
Layer group number 54
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.012
Heat of formation [eV/atom] -0.161
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.164
Band gap (HSE06) [eV] 1.442
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.006 0.000 0.000 Yes
2 0.000 5.006 0.000 Yes
3 0.000 -0.000 17.567 No
Lengths [Å] 5.006 5.006 17.567
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 54
Layer group p42_12
Space group number (bulk in AA-stacking) 90
Space group (bulk in AA-stacking) P42_12
Point group 422
Inversion symmetry No
Structure data
Formula S2Cu4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 25.058
Thickness [Å] 2.583

S2Cu4 (2SCu2-1)
Heat of formation [eV/atom] -0.16
Energy above convex hull [eV/atom] 0.01
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

AB2/2SCu2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 36.78 6.24 0.00
yy 6.24 36.78 0.00
xy 0.00 0.00 39.10
Stiffness tensor eigenvalues
Eigenvalue 0 30.54 N/m
Eigenvalue 1 39.10 N/m
Eigenvalue 2 43.02 N/m

cij [e/Å] xx yy xy
x -0.00 -0.00 -0.00
y 0.00 0.00 0.00
z 0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.00
y -0.00 -0.00 -0.00
z 0.00 -0.00 0.00

Key values [eV]
Band gap (PBE) 0.164
Direct band gap (PBE) 0.164
Valence band maximum wrt. vacuum (PBE) -5.328
Conduction band minimum wrt. vacuum (PBE) -5.164
DOS BZ

Key values [eV]
Band gap (HSE06) 1.442
Direct band gap (HSE06) 1.442
Valence band maximum wrt. vacuum (HSE06) -6.694
Conduction band minimum wrt. vacuum (HSE06) -5.252

ZSij ux uy uz
Px -1.97 0.90 -0.00
Py -0.90 -1.97 0.00
Pz 0.00 -0.00 -0.10
ZCuij ux uy uz
Px 0.99 -0.60 0.43
Py -0.60 0.99 -0.43
Pz 0.07 -0.07 0.05
ZCuij ux uy uz
Px 0.99 -0.60 -0.43
Py -0.60 0.99 0.43
Pz -0.07 0.07 0.05
ZSij ux uy uz
Px -1.97 -0.90 -0.00
Py 0.90 -1.97 0.00
Pz 0.00 -0.00 -0.10
ZCuij ux uy uz
Px 0.99 0.60 -0.43
Py 0.60 0.99 -0.43
Pz -0.07 -0.07 0.05
ZCuij ux uy uz
Px 0.99 0.60 0.43
Py 0.60 0.99 0.43
Pz 0.07 0.07 0.05

Atom No. Chemical symbol Charges [|e|]
0 S -0.63
1 S -0.63
2 Cu 0.31
3 Cu 0.31
4 Cu 0.31
5 Cu 0.31

AB2/2SCu2/1/berry-phases0.png

AB2/2SCu2/1/rpa-pol-x.png AB2/2SCu2/1/rpa-pol-z.png
AB2/2SCu2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 14.400
Interband polarizability (y) [Å] 14.400
Interband polarizability (z) [Å] 0.281

Miscellaneous details
Unique ID 2SCu2-1
Number of atoms 6
Number of species 2
Formula S2Cu4
Reduced formula SCu2
Stoichiometry AB2
Unit cell area [Å2] 25.058
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S2Cu4-6b1425776f17
Old uid S2Cu4-adf08ccb8a4f
Space group (bulk in AA-stacking) P42_12
Space group number (bulk in AA-stacking) 90
Point group 422
Inversion symmetry No
Layer group number 54
Layer group p42_12
2D Bravais type Square (tp)
Thickness [Å] 2.583
Structure origin Wang23
Band gap (PBE) [eV] 0.164
Direct band gap (PBE) [eV] 0.164
gap_dir_nosoc 0.205
Vacuum level [eV] 2.403
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.246
Valence band maximum wrt. vacuum (PBE) [eV] -5.328
Conduction band minimum wrt. vacuum (PBE) [eV] -5.164
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.442
Direct band gap (HSE06) [eV] 1.442
Fermi level wrt. vacuum (HSE) [eV] -5.973
Valence band maximum wrt. vacuum (HSE06) [eV] -6.694
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.252
Interband polarizability (x) [Å] 14.400
Interband polarizability (y) [Å] 14.400
Interband polarizability (z) [Å] 0.281
Energy [eV] -23.824
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] 0.012
Heat of formation [eV/atom] -0.161