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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] 0.424
Heat of formation [eV/atom] 0.283
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 3.373 0.000 0.000 Yes
2 -1.687 2.922 0.000 Yes
3 0.000 0.000 17.594 No
Lengths [Å] 3.373 3.373 17.594
Angles [°] 90.000 90.000 120.000

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 CuS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.856
Thickness [Å] 2.570

CuS2 (1CuS2-3)
Heat of formation [eV/atom] 0.28
Energy above convex hull [eV/atom] 0.42
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

AB2/1CuS2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 33.82 13.74 0.25
yy 13.52 36.73 0.41
xy 0.00 0.00 22.70
Stiffness tensor eigenvalues
Eigenvalue 0 21.57 N/m
Eigenvalue 1 22.70 N/m
Eigenvalue 2 48.98 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.875
DOS BZ

AB2/1CuS2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.68
1 S -0.34
2 S -0.34

AB2/1CuS2/3/rpa-pol-x.png AB2/1CuS2/3/rpa-pol-z.png
AB2/1CuS2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 50.739
Interband polarizability (y) [Å] 50.739
Interband polarizability (z) [Å] 0.378
Plasma frequency (x) [eV Å0.5] 8.365
Plasma frequency (y) [eV Å0.5] 8.365

AB2/1CuS2/3/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 114.7 2
Mode 3 271.4 1
Mode 4 303.9 3

Miscellaneous details
Unique ID 1CuS2-3
Number of atoms 3
Number of species 2
Formula CuS2
Reduced formula CuS2
Stoichiometry AB2
Unit cell area [Å2] 9.856
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/CuS2-46763ef31815
Old uid CuS2-46763ef31815
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] 2.570
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] 3.439
Fermi level wrt. vacuum (PBE) [eV] -5.875
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 50.739
Interband polarizability (y) [Å] 50.739
Interband polarizability (z) [Å] 0.378
Plasma frequency (x) [eV Å0.5] 8.365
Plasma frequency (y) [eV Å0.5] 8.365
Energy [eV] -10.984
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] 0.424
Heat of formation [eV/atom] 0.283