Overview: ZrI₂

Structure info
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.492
Heat of formation [eV/atom]	-0.419
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	3.889	0.000	0.000	Yes
2	-0.000	3.889	0.000	Yes
3	-0.000	0.000	19.441	No

Lengths [Å]	3.889	3.889	19.441
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	59
Layer group	p-4m2
Space group number (bulk in AA-stacking)	115
Space group (bulk in AA-stacking)	P-4m2
Point group	-42m
Inversion symmetry	No

Structure data
Formula	ZrI2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	15.124
Thickness [Å]	4.224

Stability

Convex hull

ZrI2 (1ZrI2-3)
Heat of formation [eV/atom]	-0.42
Energy above convex hull [eV/atom]	0.49

Monolayers from C2DB
Zr2I4 (2ZrI2-1)	-0.91 eV/atom
Zr2I6 (2ZrI3-1)	-0.90 eV/atom
ZrI2 (1ZrI2-1)	-0.88 eV/atom
Zr2I6 (2ZrI3-2)	-0.86 eV/atom
ZrI2 (1ZrI2-2)	-0.77 eV/atom
I2Zr2 (2IZr-1)	-0.54 eV/atom
ZrI2, (1ZrI2-3)	-0.42 eV/atom
I2Zr2 (2IZr-2)	-0.39 eV/atom
I2Zr2 (2IZr-3)	-0.09 eV/atom

Bulk crystals from OQMD123
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.84

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	28.65	-0.21	0.00
yy	-0.15	29.16	0.00
xy	0.00	0.00	3.26

Stiffness tensor eigenvalues
Eigenvalue 0	3.26 N/m
Eigenvalue 1	28.59 N/m
Eigenvalue 2	29.21 N/m

Basic magnetic properties

Property	Value
Total magnetic moment [μB]	1.793
Magnetic anisotropy energy, xz [meV/unit cell]	-0.795
Magnetic anisotropy energy, yz [meV/unit cell]	-0.795

Heisenberg model	Value
Nearest neighbor exchange coupling [meV]	42.782
Single-ion anisotropy (out-of-plane) [meV]	0.077
Anisotropic exchange (out-of-plane) [meV]	0.326
Maximum value of Sz at magnetic sites	1.000
Number of nearest neighbors	4

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Zr	0.913	-0.102
1	I	0.001	-0.004
2	I	0.001	-0.004

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)	-3.850

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.21
1	I	-0.61
2	I	-0.61

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	8.581
Interband polarizability (y) [Å]	9.200
Interband polarizability (z) [Å]	0.465
Plasma frequency (x) [eV Å0.5]	4.920
Plasma frequency (y) [eV Å0.5]	4.923

Miscellaneous

Miscellaneous details
Unique ID	1ZrI2-3
Number of atoms	3
Number of species	2
Formula	ZrI2
Reduced formula	ZrI2
Stoichiometry	AB2
Unit cell area [Å2]	15.124
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrI2/ZrI2-2e090562de2e
Old uid	ZrI2-2e090562de2e
Space group (bulk in AA-stacking)	P-4m2
Space group number (bulk in AA-stacking)	115
Point group	-42m
Inversion symmetry	No
Layer group number	59
Layer group	p-4m2
2D Bravais type	Square (tp)
Thickness [Å]	4.224
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]	3.518

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-3.850
minhessianeig	-1.839
Dynamically stable	No
Interband polarizability (x) [Å]	8.581
Interband polarizability (y) [Å]	9.200
Interband polarizability (z) [Å]	0.465
Plasma frequency (x) [eV Å0.5]	4.920
Plasma frequency (y) [eV Å0.5]	4.923
Energy [eV]	-11.616
Magnetic	Yes
Total magnetic moment [μB]	1.793
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.795
Magnetic anisotropy energy, yz [meV/unit cell]	-0.795
Nearest neighbor exchange coupling [meV]	42.782
Anisotropic exchange (out-of-plane) [meV]	0.326
Single-ion anisotropy (out-of-plane) [meV]	0.077
Maximum value of Sz at magnetic sites	1.000
Number of nearest neighbors	4
Energy above convex hull [eV/atom]	0.492
Heat of formation [eV/atom]	-0.419