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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.110
Heat of formation [eV/atom] -0.032
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 5.555 0.000 0.000 Yes
2 -0.000 5.690 0.000 Yes
3 -0.000 0.000 16.309 No
Lengths [Å] 5.555 5.690 16.309
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu2S4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 31.604
Thickness [Å] 0.941

Cu2S4 (2CuS2-1)
Heat of formation [eV/atom] -0.03
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

AB2/2CuS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.18

Cij (N/m) xx yy xy
xx 37.02 12.70 0.00
yy 12.54 47.64 0.00
xy 0.00 0.00 34.65
Stiffness tensor eigenvalues
Eigenvalue 0 28.64 N/m
Eigenvalue 1 34.65 N/m
Eigenvalue 2 56.02 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.914
DOS BZ

AB2/2CuS2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.60
1 Cu 0.60
2 S -0.30
3 S -0.30
4 S -0.30
5 S -0.30

AB2/2CuS2/1/rpa-pol-x.png AB2/2CuS2/1/rpa-pol-z.png
AB2/2CuS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 12.405
Interband polarizability (y) [Å] 7.988
Interband polarizability (z) [Å] 0.219
Plasma frequency (x) [eV Å0.5] 3.073
Plasma frequency (y) [eV Å0.5] 6.117

AB2/2CuS2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 81.2 1
Mode 2 0.3 3
Mode 3 107.7 1
Mode 4 130.9 1
Mode 5 138.5 1
Mode 6 143.7 1
Mode 7 153.9 1
Mode 8 169.5 1
Mode 9 250.1 1
Mode 10 266.7 1
Mode 11 297.3 1
Mode 12 321.8 1
Mode 13 326.9 2
Mode 14 488.6 2

Miscellaneous details
Unique ID 2CuS2-1
Number of atoms 6
Number of species 2
Formula Cu2S4
Reduced formula CuS2
Stoichiometry AB2
Unit cell area [Å2] 31.604
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/Cu2S4-05eb05644de0
Old uid Cu2S4-05eb05644de0
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 0.941
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] 2.257
Fermi level wrt. vacuum (PBE) [eV] -4.914
minhessianeig -1.179
Dynamically stable No
Interband polarizability (x) [Å] 12.405
Interband polarizability (y) [Å] 7.988
Interband polarizability (z) [Å] 0.219
Plasma frequency (x) [eV Å0.5] 3.073
Plasma frequency (y) [eV Å0.5] 6.117
Energy [eV] -23.855
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] 0.110
Heat of formation [eV/atom] -0.032