Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.085
Heat of formation [eV/atom] -0.123
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 5.351 0.000 0.000 Yes
2 -0.000 7.313 0.000 Yes
3 0.000 0.000 17.681 No
Lengths [Å] 5.351 7.313 17.681
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula S4Cu6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 39.135
Thickness [Å] 2.684

S4Cu6 (2S2Cu3-3)
Heat of formation [eV/atom] -0.12
Energy above convex hull [eV/atom] 0.08
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

A2B3/2S2Cu3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 10.27 6.45 -0.00
yy 6.33 49.10 -0.00
xy 0.00 0.00 17.76
Stiffness tensor eigenvalues
Eigenvalue 0 9.25 N/m
Eigenvalue 1 17.76 N/m
Eigenvalue 2 50.12 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.439
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 S -0.62
1 S -0.62
2 S -0.62
3 S -0.62
4 Cu 0.44
5 Cu 0.44
6 Cu 0.44
7 Cu 0.44
8 Cu 0.37
9 Cu 0.37

Miscellaneous details
Unique ID 2S2Cu3-3
Number of atoms 10
Number of species 2
Formula S4Cu6
Reduced formula S2Cu3
Stoichiometry A2B3
Unit cell area [Å2] 39.135
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-8b5a25e9403c
Old uid S4Cu6-c320b4c17033
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 2.684
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] 2.640
Fermi level wrt. vacuum (PBE) [eV] -5.439
minhessianeig -0.019
Dynamically stable No
Energy [eV] -39.594
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] 0.085
Heat of formation [eV/atom] -0.123