Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.365
Heat of formation [eV/atom] 0.224
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 2.663 -0.000 0.000 Yes
2 0.000 2.663 0.000 Yes
3 0.000 0.000 18.352 No
Lengths [Å] 2.663 2.663 18.352
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula CuS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 7.091
Thickness [Å] 3.837

CuS2 (1CuS2-2)
Heat of formation [eV/atom] 0.22
Energy above convex hull [eV/atom] 0.37
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

AB2/1CuS2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.71

Cij (N/m) xx yy xy
xx 20.87 70.88 0.00
yy 70.88 20.87 0.00
xy 0.00 0.00 20.51
Stiffness tensor eigenvalues
Eigenvalue 0 -50.01 N/m
Eigenvalue 1 20.51 N/m
Eigenvalue 2 91.75 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.551
DOS BZ

AB2/1CuS2/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.47
1 S -0.24
2 S -0.24

Miscellaneous details
Unique ID 1CuS2-2
Number of atoms 3
Number of species 2
Formula CuS2
Reduced formula CuS2
Stoichiometry AB2
Unit cell area [Å2] 7.091
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/CuS2-21ccf8b90e06
Old uid CuS2-21ccf8b90e06
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Miscellaneous details
Thickness [Å] 3.837
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.531
Fermi level wrt. vacuum (PBE) [eV] -5.551
minhessianeig -1.708
Dynamically stable No
Energy [eV] -11.162
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] 0.365
Heat of formation [eV/atom] 0.224