Overview: CuI₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.077
Heat of formation [eV/atom]	-0.052
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.941	0.000	0.000	Yes
2	-1.971	3.413	0.000	Yes
3	0.000	0.000	18.210	No

Lengths [Å]	3.941	3.941	18.210
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	I2Cu
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	13.451
Thickness [Å]	3.225

Stability

Convex hull

CuI2 (1CuI2-2)
Heat of formation [eV/atom]	-0.05
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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	4.49	47.32	-0.14
yy	38.74	-14.52	-0.01
xy	0.00	0.00	-37.67

Stiffness tensor eigenvalues
Eigenvalue 0	-48.87 N/m
Eigenvalue 1	-37.67 N/m
Eigenvalue 2	38.84 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.569

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cu	0.47
1	I	-0.24
2	I	-0.24

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	34.022
Interband polarizability (y) [Å]	34.022
Interband polarizability (z) [Å]	0.428
Plasma frequency (x) [eV Å0.5]	6.327
Plasma frequency (y) [eV Å0.5]	6.327

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	26.6	2
Mode 3	109.3	1
Mode 4	123.4	2
Mode 5	125.6	1

Miscellaneous

Miscellaneous details
Unique ID	1CuI2-2
Number of atoms	3
Number of species	2
Formula	I2Cu
Reduced formula	I2Cu
Stoichiometry	AB2
Unit cell area [Å2]	13.451
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/CuI2-fe13ceb013e7
Old uid	CuI2-fe13ceb013e7
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.225
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.566
Fermi level wrt. vacuum (PBE) [eV]	-5.569
minhessianeig	-0.000
Dynamically stable	No
Interband polarizability (x) [Å]	34.022
Interband polarizability (y) [Å]	34.022
Interband polarizability (z) [Å]	0.428
Plasma frequency (x) [eV Å0.5]	6.327
Plasma frequency (y) [eV Å0.5]	6.327
Energy [eV]	-6.789
Magnetic	No
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]	-0.052