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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.111
Heat of formation [eV/atom] -0.101
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.803 -0.000 0.000 Yes
2 -1.901 3.295 0.000 Yes
3 0.000 0.000 18.856 No
Lengths [Å] 3.803 3.805 18.856
Angles [°] 90.000 90.000 119.985

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Cu2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 12.532
Thickness [Å] 2.911

Cu2S2 (2CuS-1)
Heat of formation [eV/atom] -0.10
Energy above convex hull [eV/atom] 0.11
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/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 58.22 34.47 -0.05
yy 34.41 59.03 0.03
xy 0.08 0.01 21.87
Stiffness tensor eigenvalues
Eigenvalue 0 21.87 N/m
Eigenvalue 1 24.19 N/m
Eigenvalue 2 93.07 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.612
DOS BZ

AB/2CuS/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 S -0.59
1 S -0.59
2 Cu 0.59
3 Cu 0.59

AB/2CuS/1/rpa-pol-x.png AB/2CuS/1/rpa-pol-z.png
AB/2CuS/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 29.913
Interband polarizability (y) [Å] 29.493
Interband polarizability (z) [Å] 0.397
Plasma frequency (x) [eV Å0.5] 8.224
Plasma frequency (y) [eV Å0.5] 8.277

AB/2CuS/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 65. 2
Mode 3 121.7 1
Mode 4 240.8 1
Mode 5 260.6 1
Mode 6 294.8 2
Mode 7 300.8 2

Miscellaneous details
Unique ID 2CuS-1
Number of atoms 4
Number of species 2
Formula Cu2S2
Reduced formula CuS
Stoichiometry AB
Unit cell area [Å2] 12.532
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuS/Cu2S2-9077db3386d7
Old uid Cu2S2-9077db3386d7
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 2.911
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] 3.123
Fermi level wrt. vacuum (PBE) [eV] -5.612
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 29.913
Interband polarizability (y) [Å] 29.493
Interband polarizability (z) [Å] 0.397
Plasma frequency (x) [eV Å0.5] 8.224
Plasma frequency (y) [eV Å0.5] 8.277
Energy [eV] -15.913
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] 0.111
Heat of formation [eV/atom] -0.101