Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.077
Heat of formation [eV/atom] -0.073
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 7.349 0.000 0.000 Yes
2 -3.675 6.365 0.000 Yes
3 -0.000 -0.000 18.837 No
Lengths [Å] 7.349 7.349 18.837
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 Cu3I4
Stoichiometry A3B4
Number of atoms 7
Unit cell area [Å2] 46.776
Thickness [Å] 3.844

Cu3I4 (1Cu3I4-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.08
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

A3B4/1Cu3I4/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 20.47 9.41 0.00
yy 9.32 20.42 0.01
xy 0.00 0.00 10.82
Stiffness tensor eigenvalues
Eigenvalue 0 10.82 N/m
Eigenvalue 1 11.09 N/m
Eigenvalue 2 29.81 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.719
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.28
1 I -0.28
2 I -0.28
3 I -0.27
4 Cu 0.37
5 Cu 0.37
6 Cu 0.37

Miscellaneous details
Unique ID 1Cu3I4-1
Number of atoms 7
Number of species 2
Formula Cu3I4
Reduced formula Cu3I4
Stoichiometry A3B4
Unit cell area [Å2] 46.776
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A3B4/Cu3I4/Cu3I4-5b9d940ccbbb
Old uid Cu3I4-ae21b01e419f
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] 3.844
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] 2.234
Fermi level wrt. vacuum (PBE) [eV] -5.719
minhessianeig -0.023
Dynamically stable No
Energy [eV] -17.454
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] 0.077
Heat of formation [eV/atom] -0.073