Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.129
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 3.943 0.000 0.000 Yes
2 0.000 3.943 0.000 Yes
3 -0.000 0.000 18.833 No
Lengths [Å] 3.943 3.943 18.833
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula CuI2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 15.547
Thickness [Å] 3.322

CuI2 (1CuI2-1)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.00
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

AB2/1CuI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 17.08 8.15 0.00
yy 8.27 16.47 0.00
xy 0.00 0.00 5.92
Stiffness tensor eigenvalues
Eigenvalue 0 5.92 N/m
Eigenvalue 1 8.56 N/m
Eigenvalue 2 24.99 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.689
DOS BZ

AB2/1CuI2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.40
1 I -0.20
2 I -0.20

AB2/1CuI2/1/rpa-pol-x.png AB2/1CuI2/1/rpa-pol-z.png
AB2/1CuI2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 44.035
Interband polarizability (y) [Å] 40.971
Interband polarizability (z) [Å] 0.419
Plasma frequency (x) [eV Å0.5] 6.377
Plasma frequency (y) [eV Å0.5] 6.387

Miscellaneous details
Unique ID 1CuI2-1
Number of atoms 3
Number of species 2
Formula CuI2
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 15.547
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/CuI2-fe94714b3303
Old uid CuI2-fe94714b3303
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 3.322
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] 2.937
Fermi level wrt. vacuum (PBE) [eV] -5.689
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 44.035
Interband polarizability (y) [Å] 40.971
Interband polarizability (z) [Å] 0.419
Plasma frequency (x) [eV Å0.5] 6.377
Plasma frequency (y) [eV Å0.5] 6.387
Energy [eV] -7.020
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] 0.000
Heat of formation [eV/atom] -0.129