Structure info
Layer group pb2b
Layer group number 30
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.027
Heat of formation [eV/atom] -0.117
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 4.156 0.000 0.000 Yes
2 0.000 12.453 0.000 Yes
3 0.000 -0.000 19.052 No
Lengths [Å] 4.156 12.453 19.052
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 30
Layer group pb2b
Space group number (bulk in AA-stacking) 27
Space group (bulk in AA-stacking) Pcc2
Point group mm2
Inversion symmetry No
Structure data
Formula Cu4I6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 51.754
Thickness [Å] 4.061

Cu4I6 (2Cu2I3-1)
Heat of formation [eV/atom] -0.12
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

A2B3/2Cu2I3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.20

Cij (N/m) xx yy xy
xx 14.94 9.20 0.00
yy 10.41 16.10 0.00
xy 0.00 0.00 4.54
Stiffness tensor eigenvalues
Eigenvalue 0 4.54 N/m
Eigenvalue 1 5.71 N/m
Eigenvalue 2 25.32 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.544
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.26
1 I -0.26
2 I -0.26
3 I -0.26
4 I -0.25
5 I -0.25
6 Cu 0.37
7 Cu 0.37
8 Cu 0.41
9 Cu 0.41

Miscellaneous details
Unique ID 2Cu2I3-1
Number of atoms 10
Number of species 2
Formula Cu4I6
Reduced formula Cu2I3
Stoichiometry A2B3
Unit cell area [Å2] 51.754
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Cu2I3/Cu4I6-7beebcd5bf2e
Old uid Cu4I6-bb4d06288e10
Space group (bulk in AA-stacking) Pcc2
Space group number (bulk in AA-stacking) 27
Point group mm2
Inversion symmetry No
Layer group number 30
Layer group pb2b
2D Bravais type Rectangular (op)
Thickness [Å] 4.061
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] 2.752
Fermi level wrt. vacuum (PBE) [eV] -5.544
minhessianeig -0.198
Dynamically stable No
Energy [eV] -24.744
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] 0.027
Heat of formation [eV/atom] -0.117