Structure info
Layer group pm2m
Layer group number 27
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.017
Heat of formation [eV/atom] -0.149
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.433
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.594 -0.000 0.000 Yes
2 0.000 4.244 0.000 Yes
3 0.000 -0.000 20.055 No
Lengths [Å] 5.594 4.244 20.055
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 27
Layer group pm2m
Space group number (bulk in AA-stacking) 25
Space group (bulk in AA-stacking) Pmm2
Point group mm2
Inversion symmetry No
Structure data
Formula Cu3I3
Stoichiometry AB
Number of atoms 6
Unit cell area [Å2] 23.739
Thickness [Å] 5.077

Cu3I3 (3CuI-1)
Heat of formation [eV/atom] -0.15
Energy above convex hull [eV/atom] 0.02
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/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.05

Cij (N/m) xx yy xy
xx 11.71 5.96 -0.06
yy 6.01 37.65 -0.02
xy -0.00 -0.00 10.02
Stiffness tensor eigenvalues
Eigenvalue 0 10.02 N/m
Eigenvalue 1 10.40 N/m
Eigenvalue 2 38.97 N/m

Key values [eV]
Band gap (PBE) 0.433
Direct band gap (PBE) 0.904
Valence band maximum wrt. vacuum (PBE) -4.847
Conduction band minimum wrt. vacuum (PBE) -4.414
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.29
1 I -0.29
2 I -0.31
3 Cu 0.29
4 Cu 0.28
5 Cu 0.33

Miscellaneous details
Unique ID 3CuI-1
Number of atoms 6
Number of species 2
Formula Cu3I3
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 23.739
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu3I3-030f5671b8a3
Old uid Cu3I3-c6cf2e17af5e
Space group (bulk in AA-stacking) Pmm2
Space group number (bulk in AA-stacking) 25
Point group mm2
Inversion symmetry No
Layer group number 27
Layer group pm2m
2D Bravais type Rectangular (op)
Thickness [Å] 5.077
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.433
Direct band gap (PBE) [eV] 0.904
gap_dir_nosoc 0.930
Vacuum level [eV] 3.122
Fermi level wrt. vacuum (PBE) [eV] -4.630
Valence band maximum wrt. vacuum (PBE) [eV] -4.847
Conduction band minimum wrt. vacuum (PBE) [eV] -4.414
minhessianeig -0.050
Dynamically stable No
Energy [eV] -16.359
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] 0.017
Heat of formation [eV/atom] -0.149