Structure info
Layer group c2/m11
Layer group number 18
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.074
Heat of formation [eV/atom] -0.055
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 4.106 0.000 0.000 Yes
2 -0.000 6.638 0.000 Yes
3 -0.000 0.000 18.210 No
Lengths [Å] 4.106 6.638 18.210
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 18
Layer group c2/m11
Space group number (bulk in AA-stacking) 12
Space group (bulk in AA-stacking) C2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu2I4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 27.255
Thickness [Å] 3.225

Cu2I4 (2CuI2-2)
Heat of formation [eV/atom] -0.06
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Cu2I2 (2CuI-1) -0.17 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
CuI2 (1CuI2-1) -0.13 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -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
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
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Bulk crystals from OQMD123
CuI -0.16 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

AB2/2CuI2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.47

Cij (N/m) xx yy xy
xx 19.52 12.13 0.00
yy 12.29 32.42 0.00
xy 0.00 0.00 -198.08
Stiffness tensor eigenvalues
Eigenvalue 0 -198.08 N/m
Eigenvalue 1 12.16 N/m
Eigenvalue 2 39.77 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.586
DOS BZ

AB2/2CuI2/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.47
1 I -0.23
2 I -0.23
3 Cu 0.47
4 I -0.23
5 I -0.23

AB2/2CuI2/2/rpa-pol-x.png AB2/2CuI2/2/rpa-pol-z.png
AB2/2CuI2/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 30.124
Interband polarizability (y) [Å] 27.838
Interband polarizability (z) [Å] 0.427
Plasma frequency (x) [eV Å0.5] 5.270
Plasma frequency (y) [eV Å0.5] 6.744

Miscellaneous details
Unique ID 2CuI2-2
Number of atoms 6
Number of species 2
Formula Cu2I4
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 27.255
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/Cu2I4-0322a16c0170
Old uid Cu2I4-0322a16c0170
Space group (bulk in AA-stacking) C2/m
Space group number (bulk in AA-stacking) 12
Point group 2/m
Inversion symmetry Yes
Layer group number 18
Layer group c2/m11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 3.225
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] 3.509
Fermi level wrt. vacuum (PBE) [eV] -5.586
minhessianeig -0.474
Dynamically stable No
Interband polarizability (x) [Å] 30.124
Interband polarizability (y) [Å] 27.838
Interband polarizability (z) [Å] 0.427
Plasma frequency (x) [eV Å0.5] 5.270
Plasma frequency (y) [eV Å0.5] 6.744
Energy [eV] -13.597
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] 0.074
Heat of formation [eV/atom] -0.055