Structure info
Layer group p2/b11
Layer group number 16
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.050
Heat of formation [eV/atom] -0.079
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.124
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.612 -0.000 0.000 Yes
2 -0.000 12.899 0.000 Yes
3 -0.000 0.000 33.077 No
Lengths [Å] 4.612 12.899 33.077
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 16
Layer group p2/b11
Space group number (bulk in AA-stacking) 13
Space group (bulk in AA-stacking) P2/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu4I8
Stoichiometry AB2
Number of atoms 12
Unit cell area [Å2] 59.493
Thickness [Å] 3.532

Cu4I8 (4CuI2-1)
Heat of formation [eV/atom] -0.08
Energy above convex hull [eV/atom] 0.05
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

AB2/4CuI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.11

Cij (N/m) xx yy xy
xx 6.00 6.04 0.08
yy 5.80 20.22 -0.04
xy 0.00 -0.00 11.67
Stiffness tensor eigenvalues
Eigenvalue 0 3.86 N/m
Eigenvalue 1 11.67 N/m
Eigenvalue 2 22.36 N/m

Key values [eV]
Band gap (PBE) 0.124
Direct band gap (PBE) 0.166
Valence band maximum wrt. vacuum (PBE) -5.578
Conduction band minimum wrt. vacuum (PBE) -5.454
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 2.45 m0
Max eff. mass 3.12 m0
DOS eff. mass 2.77 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.010
Barrier height > 16.4 meV
Distance to barrier > 0.0181 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.26 m0
Max eff. mass 10.03 m0
DOS eff. mass 1.63 m0
Crystal coordinates [0.002, 0.386]
Warping parameter 0.014
Barrier height > 8.1 meV
Distance to barrier > 0.0183 Å-1

Atom No. Chemical symbol Charges [|e|]
0 I -0.24
1 I -0.24
2 I -0.21
3 I -0.21
4 I -0.24
5 I -0.24
6 I -0.21
7 I -0.21
8 Cu 0.41
9 Cu 0.41
10 Cu 0.47
11 Cu 0.47

Miscellaneous details
Unique ID 4CuI2-1
Number of atoms 12
Number of species 2
Formula Cu4I8
Reduced formula CuI2
Stoichiometry AB2
Unit cell area [Å2] 59.493
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/CuI2/Cu4I8-6308e01f5578
Old uid Cu4I8-a87879c5883e
Space group (bulk in AA-stacking) P2/c
Space group number (bulk in AA-stacking) 13
Point group 2/m
Inversion symmetry Yes
Layer group number 16
Layer group p2/b11
2D Bravais type Rectangular (op)
Thickness [Å] 3.532
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 0.124
Direct band gap (PBE) [eV] 0.166
gap_dir_nosoc 0.000
Vacuum level [eV] 1.754
Fermi level wrt. vacuum (PBE) [eV] -5.516
Valence band maximum wrt. vacuum (PBE) [eV] -5.578
Conduction band minimum wrt. vacuum (PBE) [eV] -5.454
minhessianeig -0.109
Dynamically stable No
Energy [eV] -27.481
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] 0.050
Heat of formation [eV/atom] -0.079