Structure info
Layer group pmma
Layer group number 41
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.044
Heat of formation [eV/atom] -0.129
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 5.493 -0.990 0.000 Yes
2 -2.340 3.247 0.000 Yes
3 0.000 -0.000 18.999 No
Lengths [Å] 5.581 4.002 18.999
Angles [°] 90.000 90.000 135.995

Symmetries
2D Bravais type Rectangular (op)
Layer group number 41
Layer group pmma
Space group number (bulk in AA-stacking) 51
Space group (bulk in AA-stacking) Pmma
Point group mmm
Inversion symmetry Yes
Structure data
Formula S2Cu4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 15.518
Thickness [Å] 3.979

S2Cu4 (2SCu2-2)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.04
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

AB2/2SCu2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 42.13 24.76 6.33
yy 23.73 50.68 -23.07
xy 7.11 -22.53 76.10
Stiffness tensor eigenvalues
Eigenvalue 0 15.02 N/m
Eigenvalue 1 63.28 N/m
Eigenvalue 2 90.60 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.173
DOS BZ

AB2/2SCu2/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.32
1 Cu 0.32
2 Cu 0.30
3 Cu 0.30
4 S -0.62
5 S -0.62

Miscellaneous details
Unique ID 2SCu2-2
Number of atoms 6
Number of species 2
Formula S2Cu4
Reduced formula SCu2
Stoichiometry AB2
Unit cell area [Å2] 15.518
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S2Cu4-3779249a6a36
Old uid S2Cu4-8814073eaf63
Space group (bulk in AA-stacking) Pmma
Space group number (bulk in AA-stacking) 51
Point group mmm
Inversion symmetry Yes
Layer group number 41
Layer group pmma
2D Bravais type Rectangular (op)
Thickness [Å] 3.979
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.600
Fermi level wrt. vacuum (PBE) [eV] -5.173
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -23.634
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.044
Heat of formation [eV/atom] -0.129