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Structure info
Layer group pbma
Layer group number 45
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.031
Heat of formation [eV/atom] -0.135
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.566
Band gap (HSE06) [eV] 3.210
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.303 0.000 0.000 Yes
2 0.000 4.422 0.000 Yes
3 0.000 -0.000 18.423 No
Lengths [Å] 7.303 4.422 18.423
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 45
Layer group pbma
Space group number (bulk in AA-stacking) 57
Space group (bulk in AA-stacking) Pbcm
Point group mmm
Inversion symmetry Yes
Structure data
Formula Cu4I4
Stoichiometry AB
Number of atoms 8
Unit cell area [Å2] 32.292
Thickness [Å] 3.434

Cu4I4 (4CuI-1)
Heat of formation [eV/atom] -0.13
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

AB/4CuI/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 21.98 6.52 -0.00
yy 6.84 34.06 -0.00
xy 0.00 0.00 17.46
Stiffness tensor eigenvalues
Eigenvalue 0 17.46 N/m
Eigenvalue 1 19.01 N/m
Eigenvalue 2 37.03 N/m

Key values [eV]
Band gap (PBE) 1.566
Direct band gap (PBE) 1.566
Valence band maximum wrt. vacuum (PBE) -4.789
Conduction band minimum wrt. vacuum (PBE) -3.223
DOS BZ

Key values [eV]
Band gap (HSE06) 3.210
Direct band gap (HSE06) 3.210
Valence band maximum wrt. vacuum (HSE06) -6.186
Conduction band minimum wrt. vacuum (HSE06) -2.976

ZIij ux uy uz
Px -1.10 0.00 -0.08
Py 0.00 -1.21 -0.00
Pz -0.00 -0.00 -0.22
ZIij ux uy uz
Px -1.10 0.00 -0.08
Py -0.00 -1.21 -0.00
Pz -0.00 -0.00 -0.22
ZCuij ux uy uz
Px 1.10 0.00 -0.38
Py -0.00 1.21 0.00
Pz -0.05 0.00 0.22
ZCuij ux uy uz
Px 1.10 0.00 -0.38
Py 0.00 1.21 0.00
Pz -0.05 0.00 0.22
ZIij ux uy uz
Px -1.10 -0.00 0.08
Py 0.00 -1.21 -0.00
Pz 0.00 -0.00 -0.22
ZIij ux uy uz
Px -1.10 -0.00 0.08
Py -0.00 -1.21 -0.00
Pz 0.00 -0.00 -0.22
ZCuij ux uy uz
Px 1.10 -0.00 0.38
Py -0.00 1.21 0.00
Pz 0.05 0.00 0.22
ZCuij ux uy uz
Px 1.10 -0.00 0.38
Py 0.00 1.21 0.00
Pz 0.05 0.00 0.22

Atom No. Chemical symbol Charges [|e|]
0 I -0.31
1 I -0.31
2 I -0.31
3 I -0.31
4 Cu 0.31
5 Cu 0.31
6 Cu 0.31
7 Cu 0.31

AB/4CuI/1/rpa-pol-x.png AB/4CuI/1/rpa-pol-z.png
AB/4CuI/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.745
Interband polarizability (y) [Å] 2.767
Interband polarizability (z) [Å] 0.423

AB/4CuI/1/ir-pol-x.png AB/4CuI/1/ir-pol-z.png
AB/4CuI/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.35
Phonons only (y) 1.87
Phonons only (z) 0.05
Total (phonons + electrons) (x) 4.10
Total (phonons + electrons) (y) 4.64
Total (phonons + electrons) (z) 0.47

Miscellaneous details
Unique ID 4CuI-1
Number of atoms 8
Number of species 2
Formula Cu4I4
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 32.292
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu4I4-2be1d5bddb63
Old uid Cu4I4-08b631bf368c
Space group (bulk in AA-stacking) Pbcm
Space group number (bulk in AA-stacking) 57
Point group mmm
Inversion symmetry Yes
Layer group number 45
Layer group pbma
2D Bravais type Rectangular (op)
Thickness [Å] 3.434
Structure origin Wang23
Band gap (PBE) [eV] 1.566
Direct band gap (PBE) [eV] 1.566
gap_dir_nosoc 1.657
Vacuum level [eV] 3.392
Fermi level wrt. vacuum (PBE) [eV] -4.006
Valence band maximum wrt. vacuum (PBE) [eV] -4.789
Conduction band minimum wrt. vacuum (PBE) [eV] -3.223
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.210
Direct band gap (HSE06) [eV] 3.210
Fermi level wrt. vacuum (HSE) [eV] -4.581
Valence band maximum wrt. vacuum (HSE06) [eV] -6.186
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.976
Interband polarizability (x) [Å] 2.745
Interband polarizability (y) [Å] 2.767
Interband polarizability (z) [Å] 0.423
Static polarizability (phonons) (x) [Å] 1.354
Static polarizability (phonons + electrons) (x) [Å] 4.099
Static polarizability (phonons) (y) [Å] 1.869
Static polarizability (phonons + electrons) (y) [Å] 4.636
Static polarizability (phonons) (z) [Å] 0.047
Static polarizability (phonons + electrons) (z) [Å] 0.469
Energy [eV] -21.698
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] 0.031
Heat of formation [eV/atom] -0.135