Structure info
Layer group p-6m2
Layer group number 78
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.207
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 3.814 0.000 0.000 Yes
2 0.000 6.620 0.000 Yes
3 0.000 0.000 19.334 No
Lengths [Å] 3.814 6.620 19.334
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula S4Cu6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 25.247
Thickness [Å] 4.349

S4Cu6 (2S2Cu3-1)
Heat of formation [eV/atom] -0.21
Energy above convex hull [eV/atom] 0.00
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

A2B3/2S2Cu3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 86.14 53.72 -0.01
yy 55.45 85.07 -0.01
xy 0.00 0.00 23.33
Stiffness tensor eigenvalues
Eigenvalue 0 23.33 N/m
Eigenvalue 1 31.03 N/m
Eigenvalue 2 140.18 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.432
DOS BZ

A2B3/2S2Cu3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 S -0.65
1 S -0.65
2 S -0.65
3 S -0.65
4 Cu 0.49
5 Cu 0.49
6 Cu 0.49
7 Cu 0.49
8 Cu 0.34
9 Cu 0.34

A2B3/2S2Cu3/1/rpa-pol-x.png A2B3/2S2Cu3/1/rpa-pol-z.png
A2B3/2S2Cu3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 11.633
Interband polarizability (y) [Å] 11.319
Interband polarizability (z) [Å] 0.494
Plasma frequency (x) [eV Å0.5] 8.092
Plasma frequency (y) [eV Å0.5] 8.111

Miscellaneous details
Unique ID 2S2Cu3-1
Number of atoms 10
Number of species 2
Formula S4Cu6
Reduced formula S2Cu3
Stoichiometry A2B3
Unit cell area [Å2] 25.247
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-35d3733e74d3
Old uid S4Cu6-6405dbc5bd2c
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.349
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.654
Fermi level wrt. vacuum (PBE) [eV] -5.432
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 11.633
Interband polarizability (y) [Å] 11.319
Interband polarizability (z) [Å] 0.494
Plasma frequency (x) [eV Å0.5] 8.092
Plasma frequency (y) [eV Å0.5] 8.111
Energy [eV] -40.443
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] 0.000
Heat of formation [eV/atom] -0.207