Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.223
Heat of formation [eV/atom] 0.094
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.856 -0.000 0.000 Yes
2 -1.928 3.339 0.000 Yes
3 -0.000 0.000 18.550 No
Lengths [Å] 3.856 3.856 18.550
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula CuI2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 12.876
Thickness [Å] 3.554

CuI2 (1CuI2-3)
Heat of formation [eV/atom] 0.09
Energy above convex hull [eV/atom] 0.22
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

AB2/1CuI2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.86

Cij (N/m) xx yy xy
xx 15.50 31.25 0.27
yy 169.08 -132.51 1.46
xy -0.00 -0.00 -273.56
Stiffness tensor eigenvalues
Eigenvalue 0 -273.56 N/m
Eigenvalue 1 -162.24 N/m
Eigenvalue 2 45.22 N/m

Property Value
Total magnetic moment [μB] -0.560
Magnetic anisotropy energy, xz [meV/unit cell] 0.234
Magnetic anisotropy energy, yz [meV/unit cell] 0.235
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 0.374
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.054
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Cu -0.175 -0.016
1 I -0.114 -0.019
2 I -0.114 -0.019

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.501
DOS BZ

AB2/1CuI2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.48
1 I -0.23
2 I -0.24

AB2/1CuI2/3/rpa-pol-x.png AB2/1CuI2/3/rpa-pol-z.png
AB2/1CuI2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 353.814
Interband polarizability (y) [Å] 353.814
Interband polarizability (z) [Å] 0.481
Plasma frequency (x) [eV Å0.5] 4.832
Plasma frequency (y) [eV Å0.5] 4.832

Miscellaneous details
Unique ID 1CuI2-3
Number of atoms 3
Number of species 2
Formula CuI2
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 12.876
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/CuI2-9f5e8bba7f72
Old uid CuI2-9f5e8bba7f72
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.554
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.648
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.501
minhessianeig -0.863
Dynamically stable No
Interband polarizability (x) [Å] 353.814
Interband polarizability (y) [Å] 353.814
Interband polarizability (z) [Å] 0.481
Plasma frequency (x) [eV Å0.5] 4.832
Plasma frequency (y) [eV Å0.5] 4.832
Energy [eV] -6.351
Magnetic Yes
Total magnetic moment [μB] -0.560
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.234
Magnetic anisotropy energy, yz [meV/unit cell] 0.235
Nearest neighbor exchange coupling [meV] 0.374
Anisotropic exchange (out-of-plane) [meV] -0.054
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Energy above convex hull [eV/atom] 0.223
Heat of formation [eV/atom] 0.094