Structure info
Layer group p-31m
Layer group number 71
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.143
Heat of formation [eV/atom] 0.047
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 6.816 -0.000 0.000 Yes
2 -3.408 5.903 0.000 Yes
3 0.000 0.000 18.317 No
Lengths [Å] 6.816 6.816 18.317
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Cu2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 40.229
Thickness [Å] 3.314

Cu2I6 (2CuI3-1)
Heat of formation [eV/atom] 0.05
Energy above convex hull [eV/atom] 0.14
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

AB3/2CuI3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.04

Cij (N/m) xx yy xy
xx 1.19 7.01 0.70
yy 4.36 4.01 0.37
xy 0.00 0.00 -2.68
Stiffness tensor eigenvalues
Eigenvalue 0 -3.10 N/m
Eigenvalue 1 -2.68 N/m
Eigenvalue 2 8.30 N/m

Property Value
Total magnetic moment [μB] -1.723
Magnetic anisotropy energy, xz [meV/unit cell] -7.083
Magnetic anisotropy energy, yz [meV/unit cell] -7.274
Heisenberg model Value
Nearest neighbor exchange coupling [meV] -23.492
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] 0.006
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Cu -0.224 0.001
1 Cu -0.224 0.001
2 I -0.119 -0.028
3 I -0.119 -0.028
4 I -0.119 -0.028
5 I -0.119 -0.028
6 I -0.119 -0.028
7 I -0.119 -0.028

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.726
DOS BZ

AB3/2CuI3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.49
1 Cu 0.49
2 I -0.16
3 I -0.17
4 I -0.16
5 I -0.16
6 I -0.17
7 I -0.16

AB3/2CuI3/1/rpa-pol-x.png AB3/2CuI3/1/rpa-pol-z.png
AB3/2CuI3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 83.847
Interband polarizability (y) [Å] 83.847
Interband polarizability (z) [Å] 0.679
Plasma frequency (x) [eV Å0.5] 3.250
Plasma frequency (y) [eV Å0.5] 3.250

Miscellaneous details
Unique ID 2CuI3-1
Number of atoms 8
Number of species 2
Formula Cu2I6
Reduced formula CuI3
Stoichiometry AB3
Unit cell area [Å2] 40.229
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-dd2d9e4896ee
Old uid Cu2I6-dd2d9e4896ee
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.314
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] 3.327
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.726
minhessianeig -2.042
Dynamically stable No
Interband polarizability (x) [Å] 83.847
Interband polarizability (y) [Å] 83.847
Interband polarizability (z) [Å] 0.679
Plasma frequency (x) [eV Å0.5] 3.250
Plasma frequency (y) [eV Å0.5] 3.250
Energy [eV] -15.850
Magnetic Yes
Total magnetic moment [μB] -1.723
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -7.083
Magnetic anisotropy energy, yz [meV/unit cell] -7.274
Nearest neighbor exchange coupling [meV] -23.492
Anisotropic exchange (out-of-plane) [meV] 0.006
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Energy above convex hull [eV/atom] 0.143
Heat of formation [eV/atom] 0.047