Structure info
Layer group p-6m2
Layer group number 78
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.083
Heat of formation [eV/atom] -0.083
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.267
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.408 0.000 0.000 Yes
2 -2.204 3.818 0.000 Yes
3 0.000 0.000 30.000 No
Lengths [Å] 4.408 4.408 30.000
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula CuI
Stoichiometry AB
Number of atoms 2
Unit cell area [Å2] 16.830
Thickness [Å] 0.000

CuI (1CuI-1)
Heat of formation [eV/atom] -0.08
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

AB/1CuI/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.13

Cij (N/m) xx yy xy
xx 33.17 19.39 0.01
yy 19.36 33.15 0.01
xy -0.00 -0.00 13.80
Stiffness tensor eigenvalues
Eigenvalue 0 13.78 N/m
Eigenvalue 1 13.80 N/m
Eigenvalue 2 52.54 N/m

Key values [eV]
Band gap (PBE) 1.267
Direct band gap (PBE) 1.267
Valence band maximum wrt. vacuum (PBE) -4.761
Conduction band minimum wrt. vacuum (PBE) -3.494
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.21 m0
Max eff. mass 0.22 m0
DOS eff. mass 0.21 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.002
Barrier height > 108.3 meV
Distance to barrier > 0.0164 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.16 m0
Max eff. mass 0.16 m0
DOS eff. mass 0.16 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.000
Barrier height > 236.7 meV
Distance to barrier > 0.0164 Å-1

Atom No. Chemical symbol Charges [|e|]
0 I -0.31
1 Cu 0.31

Miscellaneous details
Unique ID 1CuI-1
Number of atoms 2
Number of species 2
Formula CuI
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 16.830
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/CuI/CuI-dcab076541e7
Old uid CuI-dcab076541e7
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 1.267
Direct band gap (PBE) [eV] 1.267
gap_dir_nosoc 1.374
Vacuum level [eV] 1.005
Fermi level wrt. vacuum (PBE) [eV] -4.128
Valence band maximum wrt. vacuum (PBE) [eV] -4.761
Conduction band minimum wrt. vacuum (PBE) [eV] -3.494
minhessianeig -0.132
Dynamically stable No
Energy [eV] -5.321
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] 0.083
Heat of formation [eV/atom] -0.083