Overview: Cu₂I₆

Structure info
Layer group	p-62m
Layer group number	79
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.201
Heat of formation [eV/atom]	0.105
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	7.319	-0.000	0.000	Yes
2	-3.659	6.338	0.000	Yes
3	0.000	0.000	18.583	No

Lengths [Å]	7.319	7.319	18.583
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	79
Layer group	p-62m
Space group number (bulk in AA-stacking)	189
Space group (bulk in AA-stacking)	P-62m
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	I6Cu2
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	46.391
Thickness [Å]	3.573

Stability

Convex hull

Cu2I6 (2CuI3-2)
Heat of formation [eV/atom]	0.10
Energy above convex hull [eV/atom]	0.20

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]

-3.85

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	0.95	18.26	-0.40
yy	34.03	-11.19	-0.77
xy	-0.00	0.00	-28.10

Stiffness tensor eigenvalues
Eigenvalue 0	-30.78 N/m
Eigenvalue 1	-28.10 N/m
Eigenvalue 2	20.54 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)	-5.635

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cu	0.47
1	Cu	0.47
2	I	-0.16
3	I	-0.16
4	I	-0.16
5	I	-0.16
6	I	-0.16
7	I	-0.16

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	234.667
Interband polarizability (y) [Å]	234.667
Interband polarizability (z) [Å]	0.452
Plasma frequency (x) [eV Å0.5]	1.794
Plasma frequency (y) [eV Å0.5]	1.794

Miscellaneous

Miscellaneous details
Unique ID	2CuI3-2
Number of atoms	8
Number of species	2
Formula	I6Cu2
Reduced formula	I3Cu
Stoichiometry	AB3
Unit cell area [Å2]	46.391
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-d9889ff65d48
Old uid	Cu2I6-d9889ff65d48
Space group (bulk in AA-stacking)	P-62m
Space group number (bulk in AA-stacking)	189
Point group	-6m2
Inversion symmetry	No
Layer group number	79
Layer group	p-62m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.573
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]	2.832
Fermi level wrt. vacuum (PBE) [eV]	-5.635
minhessianeig	-3.850
Dynamically stable	No
Interband polarizability (x) [Å]	234.667
Interband polarizability (y) [Å]	234.667
Interband polarizability (z) [Å]	0.452
Plasma frequency (x) [eV Å0.5]	1.794
Plasma frequency (y) [eV Å0.5]	1.794
Energy [eV]	-15.386
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]	0.201
Heat of formation [eV/atom]	0.105