C2DB-logo

Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.193
Heat of formation [eV/atom] 0.046
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 4.638 -0.000 0.000 Yes
2 -0.000 3.584 0.000 Yes
3 -0.000 0.000 21.342 No
Lengths [Å] 4.638 3.584 21.342
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Cu2I2S2
Stoichiometry ABC
Number of atoms 6
Unit cell area [Å2] 16.624
Thickness [Å] 6.307

Cu2I2S2 (2CuIS-1)
Heat of formation [eV/atom] 0.05
Energy above convex hull [eV/atom] 0.19
Monolayers from C2DB
S4Cu6 (2S2Cu3-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-2) -0.21 eV/atom
Cu2I2 (2CuI-1) -0.17 eV/atom
S2Cu4 (2SCu2-1) -0.16 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
Cu2I2S4 (2CuIS2-1) -0.13 eV/atom
S2Cu4 (2SCu2-2) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
S4Cu6 (2S2Cu3-3) -0.12 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
S4Cu6 (2S2Cu3-4) -0.11 eV/atom
Cu4I4S4 (4CuIS-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
S6Cu12 (6SCu2-1) -0.10 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu2S2 (2CuS-1) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6 (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Cu2S2 (2CuS-2) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2S2 (2CuS-3) -0.05 eV/atom
Cu2S4 (2CuS2-1) -0.03 eV/atom
Cu2I5 (1Cu2I5-1) -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
Cu2I2S2, (2CuIS-1) 0.05 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 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
CuI -0.16 eV/atom
Cu2S4 -0.12 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom

ABC/2CuIS/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.07

Cij (N/m) xx yy xy
xx 47.20 5.84 -0.00
yy -1.41 38.80 -0.00
xy 0.00 0.00 5.92
Stiffness tensor eigenvalues
Eigenvalue 0 5.92 N/m
Eigenvalue 1 39.93 N/m
Eigenvalue 2 46.06 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.644
DOS BZ

ABC/2CuIS/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.59
1 Cu 0.58
2 S -0.41
3 S -0.41
4 I -0.17
5 I -0.17

ABC/2CuIS/1/rpa-pol-x.png ABC/2CuIS/1/rpa-pol-z.png
ABC/2CuIS/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 79.456
Interband polarizability (y) [Å] 45.424
Interband polarizability (z) [Å] 0.781
Plasma frequency (x) [eV Å0.5] 9.218
Plasma frequency (y) [eV Å0.5] 10.356

Miscellaneous details
Unique ID 2CuIS-1
Number of atoms 6
Number of species 3
Formula Cu2I2S2
Reduced formula CuIS
Stoichiometry ABC
Unit cell area [Å2] 16.624
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC/CuIS/Cu2I2S2-1bb033244b0a
Old uid Cu2I2S2-1bb033244b0a
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 6.307
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.088
Fermi level wrt. vacuum (PBE) [eV] -5.644
minhessianeig -0.073
Dynamically stable No
Interband polarizability (x) [Å] 79.456
Interband polarizability (y) [Å] 45.424
Interband polarizability (z) [Å] 0.781
Plasma frequency (x) [eV Å0.5] 9.218
Plasma frequency (y) [eV Å0.5] 10.356
Energy [eV] -18.192
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] 0.193
Heat of formation [eV/atom] 0.046