Overview: ZrCl₂

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

Stability
Energy above convex hull [eV/atom]	0.107
Heat of formation [eV/atom]	-1.598
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	3.335	-0.000	0.000	Yes
2	-1.668	2.888	0.000	Yes
3	0.000	0.000	18.583	No

Lengths [Å]	3.335	3.335	18.583
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	ZrCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	9.634
Thickness [Å]	3.583

Stability

Convex hull

ZrCl2 (1ZrCl2-2)
Heat of formation [eV/atom]	-1.60
Energy above convex hull [eV/atom]	0.11

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]

-7.13

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	80.29	19.08	0.32
yy	19.24	80.21	0.33
xy	0.00	0.00	61.45

Stiffness tensor eigenvalues
Eigenvalue 0	61.09 N/m
Eigenvalue 1	61.45 N/m
Eigenvalue 2	99.42 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)	-4.292

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.44
1	Cl	-0.72
2	Cl	-0.72

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	24.989
Interband polarizability (y) [Å]	24.989
Interband polarizability (z) [Å]	0.378
Plasma frequency (x) [eV Å0.5]	7.656
Plasma frequency (y) [eV Å0.5]	7.656

Miscellaneous

Miscellaneous details
Unique ID	1ZrCl2-2
Number of atoms	3
Number of species	2
Formula	ZrCl2
Reduced formula	ZrCl2
Stoichiometry	AB2
Unit cell area [Å2]	9.634
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrCl2/ZrCl2-b2e201b4374d
Old uid	ZrCl2-b2e201b4374d
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]	3.583
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]	4.130
Fermi level wrt. vacuum (PBE) [eV]	-4.292
minhessianeig	-7.132
Dynamically stable	No
Interband polarizability (x) [Å]	24.989
Interband polarizability (y) [Å]	24.989
Interband polarizability (z) [Å]	0.378
Plasma frequency (x) [eV Å0.5]	7.656
Plasma frequency (y) [eV Å0.5]	7.656
Energy [eV]	-15.768
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]	0.107
Heat of formation [eV/atom]	-1.598