Structure info
Layer group p6/mmm
Layer group number 80
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 20560
Stability
Energy above convex hull [eV/atom] 0.293
Heat of formation [eV/atom] 0.120
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 4.101 0.000 0.000 Yes
2 -2.050 3.551 0.000 Yes
3 0.000 0.000 30.000 No
Lengths [Å] 4.101 4.101 30.000
Angles [°] 90.000 90.000 119.998

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 80
Layer group p6/mmm
Space group number (bulk in AA-stacking) 191
Space group (bulk in AA-stacking) P6/mmm
Point group 6/mmm
Inversion symmetry Yes
Structure data
Formula SCu2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 14.565
Thickness [Å] 0.000

SCu2 (1SCu2-1)
Heat of formation [eV/atom] 0.12
Energy above convex hull [eV/atom] 0.29
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

AB2/1SCu2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.14

Cij (N/m) xx yy xy
xx 76.56 52.61 -0.03
yy 52.80 76.89 -0.01
xy -0.02 0.00 23.63
Stiffness tensor eigenvalues
Eigenvalue 0 23.63 N/m
Eigenvalue 1 24.03 N/m
Eigenvalue 2 129.43 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.173
DOS BZ

AB2/1SCu2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 S -0.73
1 Cu 0.36
2 Cu 0.38

Miscellaneous details
Unique ID 1SCu2-1
Number of atoms 3
Number of species 2
Formula SCu2
Reduced formula SCu2
Stoichiometry AB2
Unit cell area [Å2] 14.565
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Cu4S2
Old uid SCu2-7fb87f4f6d70
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Miscellaneous details
Structure origin exfoliated02-21
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 1.184
Fermi level wrt. vacuum (PBE) [eV] -4.173
minhessianeig -1.136
Dynamically stable No
Energy [eV] -11.071
ICSD id of parent bulk structure ICSD 20560
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] 0.293
Heat of formation [eV/atom] 0.120