Overview: I₂Zr₂

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

Stability
Energy above convex hull [eV/atom]	0.593
Heat of formation [eV/atom]	-0.090
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000
Band gap (HSE06) [eV]	0.020

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.466	-0.000	0.000	Yes
2	-2.233	3.869	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	4.466	4.467	18.856
Angles [°]	90.000	90.000	119.989

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	I2Zr2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	17.279
Thickness [Å]	4.392

Stability

Convex hull

I2Zr2 (2IZr-3)
Heat of formation [eV/atom]	-0.09
Energy above convex hull [eV/atom]	0.59

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]

-0.34

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	23.88	32.97	-0.00
yy	32.69	23.92	0.00
xy	-0.01	-0.01	-6.86

Stiffness tensor eigenvalues
Eigenvalue 0	-8.93 N/m
Eigenvalue 1	-6.86 N/m
Eigenvalue 2	56.73 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)	-3.077

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.020
Direct band gap (HSE06)	0.055
Valence band maximum wrt. vacuum (HSE06)	-3.032
Conduction band minimum wrt. vacuum (HSE06)	-3.012

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.72
1	I	-0.72
2	Zr	0.72
3	Zr	0.72

Miscellaneous

Miscellaneous details
Unique ID	2IZr-3
Number of atoms	4
Number of species	2
Formula	I2Zr2
Reduced formula	IZr
Stoichiometry	AB
Unit cell area [Å2]	17.279
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/IZr/I2Zr2-cbda059bd535
Old uid	I2Zr2-cbda059bd535
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]	4.392
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	3.958
Fermi level wrt. vacuum (PBE) [eV]	-3.077
minhessianeig	-0.345
Dynamically stable	No
Band gap (HSE06) [eV]	0.020
Direct band gap (HSE06) [eV]	0.055
Fermi level wrt. vacuum (HSE) [eV]	-3.022
Valence band maximum wrt. vacuum (HSE06) [eV]	-3.032
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.012
Plasma frequency (x) [eV Å0.5]	1.243
Plasma frequency (y) [eV Å0.5]	1.270
Energy [eV]	-18.124
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]	0.593
Heat of formation [eV/atom]	-0.090