Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.021
Heat of formation [eV/atom] -0.107
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.057 -0.000 0.000 Yes
2 -3.528 6.111 0.000 Yes
3 -0.000 0.000 18.798 No
Lengths [Å] 7.057 7.057 18.798
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 70
Layer group p31m
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Cu3I6
Stoichiometry AB2
Number of atoms 9
Unit cell area [Å2] 43.127
Thickness [Å] 3.817

Cu3I6 (3CuI2-1)
Heat of formation [eV/atom] -0.11
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

AB2/3CuI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.37

Cij (N/m) xx yy xy
xx 20.82 15.48 0.01
yy 14.95 21.57 -0.01
xy 0.00 0.00 6.32
Stiffness tensor eigenvalues
Eigenvalue 0 5.97 N/m
Eigenvalue 1 6.32 N/m
Eigenvalue 2 36.41 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.515
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.12
1 I -0.12
2 I -0.12
3 I -0.26
4 I -0.26
5 I -0.29
6 Cu 0.39
7 Cu 0.39
8 Cu 0.39

Miscellaneous details
Unique ID 3CuI2-1
Number of atoms 9
Number of species 2
Formula Cu3I6
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 43.127
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/CuI2/Cu3I6-d2e6bf07bb83
Old uid Cu3I6-775cae875687
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group number 70
Layer group p31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.817
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] 3.172
Fermi level wrt. vacuum (PBE) [eV] -5.515
minhessianeig -1.370
Dynamically stable No
Energy [eV] -20.866
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] 0.021
Heat of formation [eV/atom] -0.107