Structure info
Layer group pb2_1m
Layer group number 29
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.030
Heat of formation [eV/atom] -0.136
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.574
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.698 -0.000 0.000 Yes
2 0.000 8.491 0.000 Yes
3 -0.000 0.000 20.096 No
Lengths [Å] 5.698 8.491 20.096
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 29
Layer group pb2_1m
Space group number (bulk in AA-stacking) 26
Space group (bulk in AA-stacking) Pmc2_1
Point group mm2
Inversion symmetry No
Structure data
Formula Cu6I6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 48.379
Thickness [Å] 5.116

Cu6I6 (6CuI-1)
Heat of formation [eV/atom] -0.14
Energy above convex hull [eV/atom] 0.03
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/6CuI/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.04

Cij (N/m) xx yy xy
xx 7.39 6.28 0.00
yy 4.99 29.38 -0.00
xy 0.00 -0.00 7.29
Stiffness tensor eigenvalues
Eigenvalue 0 6.05 N/m
Eigenvalue 1 7.29 N/m
Eigenvalue 2 30.73 N/m

Key values [eV]
Band gap (PBE) 0.574
Direct band gap (PBE) 0.585
Valence band maximum wrt. vacuum (PBE) -5.057
Conduction band minimum wrt. vacuum (PBE) -4.484
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.29
1 I -0.29
2 I -0.29
3 I -0.29
4 I -0.29
5 I -0.29
6 Cu 0.29
7 Cu 0.27
8 Cu 0.29
9 Cu 0.27
10 Cu 0.31
11 Cu 0.31

Miscellaneous details
Unique ID 6CuI-1
Number of atoms 12
Number of species 2
Formula Cu6I6
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 48.379
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu6I6-d3fad782b6df
Old uid Cu6I6-22a369595a1b
Space group (bulk in AA-stacking) Pmc2_1
Space group number (bulk in AA-stacking) 26
Point group mm2
Inversion symmetry No
Layer group number 29
Layer group pb2_1m
2D Bravais type Rectangular (op)
Thickness [Å] 5.116
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.574
Direct band gap (PBE) [eV] 0.585
gap_dir_nosoc 0.659
Vacuum level [eV] 3.057
Fermi level wrt. vacuum (PBE) [eV] -4.770
Valence band maximum wrt. vacuum (PBE) [eV] -5.057
Conduction band minimum wrt. vacuum (PBE) [eV] -4.484
minhessianeig -0.041
Dynamically stable No
Energy [eV] -32.555
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] 0.030
Heat of formation [eV/atom] -0.136