Overview: Cu₂I₄

Structure info
Layer group	p1
Layer group number	1
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.036
Heat of formation [eV/atom]	-0.093
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.167	0.077	0.000	Yes
2	0.111	7.543	0.000	Yes
3	-0.000	0.000	18.446	No

Lengths [Å]	6.167	7.544	18.446
Angles [°]	90.000	90.000	88.446

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	1
Layer group	p1
Space group number (bulk in AA-stacking)	1
Space group (bulk in AA-stacking)	P1
Point group	1
Inversion symmetry	No

Structure data
Formula	I4Cu2
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	46.506
Thickness [Å]	3.396

Stability

Convex hull

Cu2I4 (2CuI2-1)
Heat of formation [eV/atom]	-0.09
Energy above convex hull [eV/atom]	0.04

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]

-0.02

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	17.73	-0.32	0.65
yy	-0.77	7.55	0.46
xy	1.03	0.27	2.37

Stiffness tensor eigenvalues
Eigenvalue 0	2.30 N/m
Eigenvalue 1	7.55 N/m
Eigenvalue 2	17.80 N/m

Basic magnetic properties

Total magnetic moment [μB]	0.520
Magnetic anisotropy energy, xz [meV/unit cell]	0.724
Magnetic anisotropy energy, yz [meV/unit cell]	-1.190

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	I	0.023	0.026
1	I	0.024	0.026
2	I	0.046	0.038
3	I	0.043	0.035
4	Cu	0.130	-0.025
5	Cu	0.130	-0.025

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)	-5.622

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.08
1	I	-0.08
2	I	-0.31
3	I	-0.31
4	Cu	0.38
5	Cu	0.38

Miscellaneous

Miscellaneous details
Unique ID	2CuI2-1
Number of atoms	6
Number of species	2
Formula	I4Cu2
Reduced formula	I2Cu
Stoichiometry	AB2
Unit cell area [Å2]	46.506
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/CuI2/Cu2I4-117d01cc39c4
Old uid	Cu2I4-5a47bce226ae
Space group (bulk in AA-stacking)	P1
Space group number (bulk in AA-stacking)	1
Point group	1
Inversion symmetry	No
Layer group number	1
Layer group	p1
2D Bravais type	Oblique (mp)
Thickness [Å]	3.396

Miscellaneous details
Structure origin	Wang23
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.024
Fermi level wrt. vacuum (PBE) [eV]	-5.622
minhessianeig	-0.019
Dynamically stable	No
Energy [eV]	-13.822
Magnetic	Yes
Total magnetic moment [μB]	0.520
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.724
Magnetic anisotropy energy, yz [meV/unit cell]	-1.190
Energy above convex hull [eV/atom]	0.036
Heat of formation [eV/atom]	-0.093