Structure info
Layer group p-6m2
Layer group number 78
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.073
Heat of formation [eV/atom] -0.093
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.621
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.380 0.108 0.000 Yes
2 -2.281 3.740 0.000 Yes
3 -0.000 0.000 22.251 No
Lengths [Å] 4.381 4.381 22.251
Angles [°] 90.000 90.000 119.962

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 Cu3I3
Stoichiometry AB
Number of atoms 6
Unit cell area [Å2] 16.628
Thickness [Å] 7.252

Cu3I3 (3CuI-4)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.07
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

AB/3CuI/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.51

Cij (N/m) xx yy xy
xx 79.11 40.76 0.02
yy 40.39 78.94 -0.08
xy -0.05 -0.03 37.15
Stiffness tensor eigenvalues
Eigenvalue 0 37.15 N/m
Eigenvalue 1 38.45 N/m
Eigenvalue 2 119.60 N/m

Key values [eV]
Band gap (PBE) 0.621
Direct band gap (PBE) 0.621
Valence band maximum wrt. vacuum (PBE) -4.889
Conduction band minimum wrt. vacuum (PBE) -4.269
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.34
1 I -0.34
2 I -0.27
3 Cu 0.31
4 Cu 0.31
5 Cu 0.34

Miscellaneous details
Unique ID 3CuI-4
Number of atoms 6
Number of species 2
Formula Cu3I3
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 16.628
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu3I3-982fde12d5b7
Old uid Cu3I3-cb8c82125531
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] 7.252
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.621
Direct band gap (PBE) [eV] 0.621
gap_dir_nosoc 0.742
Vacuum level [eV] 4.290
Fermi level wrt. vacuum (PBE) [eV] -4.579
Valence band maximum wrt. vacuum (PBE) [eV] -4.889
Conduction band minimum wrt. vacuum (PBE) [eV] -4.269
minhessianeig -0.506
Dynamically stable No
Energy [eV] -16.021
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.073
Heat of formation [eV/atom] -0.093