Overview: Cl₂Zr₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.585
Heat of formation [eV/atom]	-0.741
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	4.030	0.000	0.000	Yes
2	0.000	4.030	0.000	Yes
3	0.000	0.000	18.917	No

Lengths [Å]	4.030	4.030	18.917
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Zr2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	16.240
Thickness [Å]	3.661

Stability

Convex hull

Cl2Zr2 (2ClZr-3)
Heat of formation [eV/atom]	-0.74
Energy above convex hull [eV/atom]	0.59

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]

-1.47

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	45.13	62.24	0.00
yy	62.24	45.13	0.00
xy	-0.00	-0.00	46.63

Stiffness tensor eigenvalues
Eigenvalue 0	-17.11 N/m
Eigenvalue 1	46.63 N/m
Eigenvalue 2	107.37 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)	-4.039

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cl	-0.74
1	Cl	-0.74
2	Zr	0.74
3	Zr	0.74

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	11.472
Interband polarizability (y) [Å]	11.472
Interband polarizability (z) [Å]	0.339
Plasma frequency (x) [eV Å0.5]	7.284
Plasma frequency (y) [eV Å0.5]	7.284

Miscellaneous

Miscellaneous details
Unique ID	2ClZr-3
Number of atoms	4
Number of species	2
Formula	Zr2Cl2
Reduced formula	ZrCl
Stoichiometry	AB
Unit cell area [Å2]	16.240
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/ClZr/Cl2Zr2-9c9ff6500cae
Old uid	Cl2Zr2-9c9ff6500cae
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	3.661
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]	3.388
Fermi level wrt. vacuum (PBE) [eV]	-4.039
minhessianeig	-1.467
Dynamically stable	No
Interband polarizability (x) [Å]	11.472
Interband polarizability (y) [Å]	11.472
Interband polarizability (z) [Å]	0.339
Plasma frequency (x) [eV Å0.5]	7.284
Plasma frequency (y) [eV Å0.5]	7.284
Energy [eV]	-21.342
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]	0.585
Heat of formation [eV/atom]	-0.741