Structure info
Layer group pm2a
Layer group number 31
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.091
Heat of formation [eV/atom] -0.053
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 7.528 0.000 0.000 Yes
2 -0.000 6.741 0.000 Yes
3 -0.000 0.000 19.566 No
Lengths [Å] 7.528 6.741 19.566
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 31
Layer group pm2a
Space group number (bulk in AA-stacking) 28
Space group (bulk in AA-stacking) Pma2
Point group mm2
Inversion symmetry No
Structure data
Formula Cu4I6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 50.747
Thickness [Å] 4.582

Cu4I6 (2Cu2I3-2)
Heat of formation [eV/atom] -0.05
Energy above convex hull [eV/atom] 0.09
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

A2B3/2Cu2I3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.19

Cij (N/m) xx yy xy
xx 19.61 -0.73 0.00
yy 0.60 11.08 0.00
xy 0.00 -0.00 -0.91
Stiffness tensor eigenvalues
Eigenvalue 0 -0.91 N/m
Eigenvalue 1 11.13 N/m
Eigenvalue 2 19.56 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.333
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.43
1 Cu 0.43
2 Cu 0.34
3 Cu 0.34
4 I -0.25
5 I -0.26
6 I -0.25
7 I -0.26
8 I -0.27
9 I -0.27

Miscellaneous details
Unique ID 2Cu2I3-2
Number of atoms 10
Number of species 2
Formula Cu4I6
Reduced formula Cu2I3
Stoichiometry A2B3
Unit cell area [Å2] 50.747
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Cu2I3/Cu4I6-598e1dbfc5a0
Old uid Cu4I6-096845183ac4
Space group (bulk in AA-stacking) Pma2
Space group number (bulk in AA-stacking) 28
Point group mm2
Inversion symmetry No
Layer group number 31
Layer group pm2a
2D Bravais type Rectangular (op)
Thickness [Å] 4.582
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] 2.753
Fermi level wrt. vacuum (PBE) [eV] -5.333
minhessianeig -0.189
Dynamically stable No
Energy [eV] -24.105
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] 0.091
Heat of formation [eV/atom] -0.053