Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.036
Heat of formation [eV/atom] -0.093
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 6.167 0.077 0.000 Yes
2 0.111 7.543 0.000 Yes
3 -0.000 0.000 18.446 No
Lengths [Å] 6.167 7.544 18.446
Angles [°] 90.000 90.000 88.446

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Cu2I4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 46.506
Thickness [Å] 3.396

Cu2I4 (2CuI2-1)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.04
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

AB2/2CuI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 17.73 -0.32 0.65
yy -0.77 7.55 0.46
xy 1.03 0.27 2.37
Stiffness tensor eigenvalues
Eigenvalue 0 2.30 N/m
Eigenvalue 1 7.55 N/m
Eigenvalue 2 17.80 N/m

Property Value
Total magnetic moment [μB] 0.520
Magnetic anisotropy energy, xz [meV/unit cell] 0.724
Magnetic anisotropy energy, yz [meV/unit cell] -1.190
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 I 0.023 0.026
1 I 0.024 0.026
2 I 0.046 0.038
3 I 0.043 0.035
4 Cu 0.130 -0.025
5 Cu 0.130 -0.025

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.622
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.08
1 I -0.08
2 I -0.31
3 I -0.31
4 Cu 0.38
5 Cu 0.38

Miscellaneous details
Unique ID 2CuI2-1
Number of atoms 6
Number of species 2
Formula Cu2I4
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 46.506
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/CuI2/Cu2I4-117d01cc39c4
Old uid Cu2I4-5a47bce226ae
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 3.396
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.024
Fermi level wrt. vacuum (PBE) [eV] -5.622
minhessianeig -0.019
Dynamically stable No
Energy [eV] -13.822
Magnetic Yes
Total magnetic moment [μB] 0.520
Spin axis x
Magnetic anisotropy energy, xz [meV/unit cell] 0.724
Magnetic anisotropy energy, yz [meV/unit cell] -1.190
Energy above convex hull [eV/atom] 0.036
Heat of formation [eV/atom] -0.093