1CuI2-3

Stability
Energy above convex hull [eV/atom]	0.223
Heat of formation [eV/atom]	0.094
Dynamically stable	No

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

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.856	-0.000	0.000	Yes
2	-1.928	3.339	0.000	Yes
3	-0.000	0.000	18.550	No

Lengths [Å]	3.856	3.856	18.550
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

CuI₂ (1CuI2-3)
Heat of formation [eV/atom]	0.09
Energy above convex hull [eV/atom]	0.22

Minimum eigenvalue of Hessian [eV/Å²]	-0.86

Stiffness tensor eigenvalues
Eigenvalue 0	-273.56 N/m
Eigenvalue 1	-162.24 N/m
Eigenvalue 2	45.22 N/m


Total magnetic moment [μ_B]	-0.560
Magnetic anisotropy energy, xz [meV/unit cell]	0.234
Magnetic anisotropy energy, yz [meV/unit cell]	0.235

Heisenberg model
Nearest neighbor exchange coupling [meV]	0.374
Single-ion anisotropy (out-of-plane) [meV]	0.000
Anisotropic exchange (out-of-plane) [meV]	-0.054
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	6

Atom index	Atom type	Local spin magnetic moment (μ_B)	Local orbital magnetic moment (μ_B)
0	Cu	-0.175	-0.016
1	I	-0.114	-0.019
2	I	-0.114	-0.019

Properties
Interband polarizability (x) [Å]	353.814
Interband polarizability (y) [Å]	353.814
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å^0.5]	4.832
Plasma frequency (y) [eV Å^0.5]	4.832

Miscellaneous details
Unique ID	1CuI2-3
Number of atoms	3
Number of species	2
Formula	I₂Cu
Reduced formula	I₂Cu
Stoichiometry	AB₂
Unit cell area [Å²]	12.876
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/CuI2-9f5e8bba7f72
Old uid	CuI2-9f5e8bba7f72
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]	3.554
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.648

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-5.501
minhessianeig	-0.863
Dynamically stable	No
Interband polarizability (x) [Å]	353.814
Interband polarizability (y) [Å]	353.814
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å^0.5]	4.832
Plasma frequency (y) [eV Å^0.5]	4.832
Energy [eV]	-6.351
Magnetic	Yes
Total magnetic moment [μ_B]	-0.560
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.234
Magnetic anisotropy energy, yz [meV/unit cell]	0.235
Nearest neighbor exchange coupling [meV]	0.374
Anisotropic exchange (out-of-plane) [meV]	-0.054
Single-ion anisotropy (out-of-plane) [meV]	0.000
Maximum value of S_z at magnetic sites	0.500
Number of nearest neighbors	6
Energy above convex hull [eV/atom]	0.223
Heat of formation [eV/atom]	0.094

Overview: CuI2