Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.209
Heat of formation [eV/atom] -0.003
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.858 0.000 0.000 Yes
2 -1.929 3.341 0.000 Yes
3 -0.000 0.000 18.181 No
Lengths [Å] 3.858 3.858 18.181
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula Cu2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 12.887
Thickness [Å] 2.728

Cu2S2 (2CuS-4)
Heat of formation [eV/atom] -0.00
Energy above convex hull [eV/atom] 0.21
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

AB/2CuS/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.55

Cij (N/m) xx yy xy
xx 72.16 49.17 -0.02
yy 47.81 72.73 -0.02
xy 0.00 0.00 24.82
Stiffness tensor eigenvalues
Eigenvalue 0 23.96 N/m
Eigenvalue 1 24.82 N/m
Eigenvalue 2 120.93 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.324
DOS BZ

AB/2CuS/4/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.48
1 Cu 0.47
2 S -0.45
3 S -0.50

AB/2CuS/4/rpa-pol-x.png AB/2CuS/4/rpa-pol-z.png
AB/2CuS/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 20.180
Interband polarizability (y) [Å] 20.180
Interband polarizability (z) [Å] 0.416
Plasma frequency (x) [eV Å0.5] 5.711
Plasma frequency (y) [eV Å0.5] 5.711

Miscellaneous details
Unique ID 2CuS-4
Number of atoms 4
Number of species 2
Formula Cu2S2
Reduced formula CuS
Stoichiometry AB
Unit cell area [Å2] 12.887
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuS/Cu2S2-bb07b2d9a9f6
Old uid Cu2S2-bb07b2d9a9f6
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 2.728
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] 3.010
Fermi level wrt. vacuum (PBE) [eV] -4.324
minhessianeig -3.555
Dynamically stable No
Interband polarizability (x) [Å] 20.180
Interband polarizability (y) [Å] 20.180
Interband polarizability (z) [Å] 0.416
Plasma frequency (x) [eV Å0.5] 5.711
Plasma frequency (y) [eV Å0.5] 5.711
Energy [eV] -15.520
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] 0.209
Heat of formation [eV/atom] -0.003