Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.201
Heat of formation [eV/atom] 0.105
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 7.319 -0.000 0.000 Yes
2 -3.659 6.338 0.000 Yes
3 0.000 0.000 18.583 No
Lengths [Å] 7.319 7.319 18.583
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 79
Layer group p-62m
Space group number (bulk in AA-stacking) 189
Space group (bulk in AA-stacking) P-62m
Point group -6m2
Inversion symmetry No
Structure data
Formula Cu2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 46.391
Thickness [Å] 3.573

Cu2I6 (2CuI3-2)
Heat of formation [eV/atom] 0.10
Energy above convex hull [eV/atom] 0.20
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

AB3/2CuI3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.85

Cij (N/m) xx yy xy
xx 0.95 18.26 -0.40
yy 34.03 -11.19 -0.77
xy -0.00 0.00 -28.10
Stiffness tensor eigenvalues
Eigenvalue 0 -30.78 N/m
Eigenvalue 1 -28.10 N/m
Eigenvalue 2 20.54 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.635
DOS BZ

AB3/2CuI3/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.47
1 Cu 0.47
2 I -0.16
3 I -0.16
4 I -0.16
5 I -0.16
6 I -0.16
7 I -0.16

AB3/2CuI3/2/rpa-pol-x.png AB3/2CuI3/2/rpa-pol-z.png
AB3/2CuI3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 234.667
Interband polarizability (y) [Å] 234.667
Interband polarizability (z) [Å] 0.452
Plasma frequency (x) [eV Å0.5] 1.794
Plasma frequency (y) [eV Å0.5] 1.794

Miscellaneous details
Unique ID 2CuI3-2
Number of atoms 8
Number of species 2
Formula Cu2I6
Reduced formula CuI3
Stoichiometry AB3
Unit cell area [Å2] 46.391
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-d9889ff65d48
Old uid Cu2I6-d9889ff65d48
Space group (bulk in AA-stacking) P-62m
Space group number (bulk in AA-stacking) 189
Point group -6m2
Inversion symmetry No
Layer group number 79
Layer group p-62m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.573
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] 2.832
Fermi level wrt. vacuum (PBE) [eV] -5.635
minhessianeig -3.850
Dynamically stable No
Interband polarizability (x) [Å] 234.667
Interband polarizability (y) [Å] 234.667
Interband polarizability (z) [Å] 0.452
Plasma frequency (x) [eV Å0.5] 1.794
Plasma frequency (y) [eV Å0.5] 1.794
Energy [eV] -15.386
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] 0.201
Heat of formation [eV/atom] 0.105