Overview: ZrI₂

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

Stability
Energy above convex hull [eV/atom]	0.138
Heat of formation [eV/atom]	-0.773
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	3.783	0.000	0.000	Yes
2	-1.892	3.277	0.000	Yes
3	0.000	0.000	19.001	No

Lengths [Å]	3.783	3.783	19.001
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	ZrI2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	12.397
Thickness [Å]	4.010

Stability

Convex hull

ZrI2 (1ZrI2-2)
Heat of formation [eV/atom]	-0.77
Energy above convex hull [eV/atom]	0.14

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]

-8.59

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	54.59	5.72	0.03
yy	4.94	54.96	0.03
xy	0.00	0.00	48.95

Stiffness tensor eigenvalues
Eigenvalue 0	48.95 N/m
Eigenvalue 1	49.45 N/m
Eigenvalue 2	60.10 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)	-3.556

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.31
1	I	-0.65
2	I	-0.65

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	61.221
Interband polarizability (y) [Å]	61.221
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å0.5]	6.427
Plasma frequency (y) [eV Å0.5]	6.427

Miscellaneous

Miscellaneous details
Unique ID	1ZrI2-2
Number of atoms	3
Number of species	2
Formula	ZrI2
Reduced formula	ZrI2
Stoichiometry	AB2
Unit cell area [Å2]	12.397
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrI2/ZrI2-9e81bd93524f
Old uid	ZrI2-9e81bd93524f
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]	4.010
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]	4.339
Fermi level wrt. vacuum (PBE) [eV]	-3.556
minhessianeig	-8.594
Dynamically stable	No
Interband polarizability (x) [Å]	61.221
Interband polarizability (y) [Å]	61.221
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å0.5]	6.427
Plasma frequency (y) [eV Å0.5]	6.427
Energy [eV]	-12.678
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]	0.138
Heat of formation [eV/atom]	-0.773