Overview: Cl₂Zr₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 868

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.327
Dynamically stable	Yes

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	3.442	0.000	0.000	Yes
2	-1.721	2.984	0.000	Yes
3	-0.000	-0.000	35.838	No

Lengths [Å]	3.442	3.444	35.838
Angles [°]	90.000	90.000	119.974

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	Zr2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	10.268
Thickness [Å]	5.850

Stability

Convex hull

Cl2Zr2 (2ClZr-1)
Heat of formation [eV/atom]	-1.33
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Zr2Cl6 (2ZrCl3-1)	-1.74 eV/atom
Zr2Cl6 (2ZrCl3-2)	-1.71 eV/atom
ZrCl2 (1ZrCl2-1)	-1.71 eV/atom
Zr2Cl4 (2ZrCl2-1)	-1.68 eV/atom
ZrCl2 (1ZrCl2-2)	-1.60 eV/atom
Zr9Cl16 (1Zr9Cl16-1)	-1.48 eV/atom
Zr10Cl16 (2Zr5Cl8-1)	-1.46 eV/atom
Cl2Zr2, (2ClZr-1)	-1.33 eV/atom
Cl2Zr2 (2ClZr-2)	-1.27 eV/atom
ZrCl2 (1ZrCl2-3)	-1.24 eV/atom
Cl12Zr13 (1Cl12Zr13-1)	-1.14 eV/atom
Cl12Zr14 (2Cl6Zr7-1)	-1.03 eV/atom
Cl2Zr2 (2ClZr-3)	-0.74 eV/atom
Cl2Zr2 (2ClZr-4)	-0.58 eV/atom

Bulk crystals from OQMD123
Cl8Zr2	-1.84 eV/atom
Cl6Zr2	-1.79 eV/atom
Cl2Zr	-1.69 eV/atom
Cl2Zr2	-1.31 eV/atom
Cl4	0.00 eV/atom
Zr2	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	84.42	39.96	0.11
yy	40.77	85.01	0.15
xy	0.00	0.00	41.86

Stiffness tensor eigenvalues
Eigenvalue 0	41.86 N/m
Eigenvalue 1	44.35 N/m
Eigenvalue 2	125.08 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)	-3.820

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	0.70
1	Zr	0.70
2	Cl	-0.70
3	Cl	-0.70

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	15.531
Interband polarizability (y) [Å]	15.626
Interband polarizability (z) [Å]	0.533
Plasma frequency (x) [eV Å0.5]	2.343
Plasma frequency (y) [eV Å0.5]	2.427

Miscellaneous

Miscellaneous details
Unique ID	2ClZr-1
Number of atoms	4
Number of species	2
Formula	Zr2Cl2
Reduced formula	ZrCl
Stoichiometry	AB
Unit cell area [Å2]	10.268
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr4Cl4
Old uid	Cl2Zr2-9add85fe5c1c
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]	5.850
Structure origin	exfoliated02-21
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.840
Fermi level wrt. vacuum (PBE) [eV]	-3.820
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	15.531
Interband polarizability (y) [Å]	15.626
Interband polarizability (z) [Å]	0.533
Plasma frequency (x) [eV Å0.5]	2.343
Plasma frequency (y) [eV Å0.5]	2.427
Energy [eV]	-23.684
ICSD id of parent bulk structure	ICSD 868
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]	0.000
Heat of formation [eV/atom]	-1.327