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
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

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

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

AB2/1ZrCl2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -7.13

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

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.292
DOS BZ

AB2/1ZrCl2/2/fermi_surface.png

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

AB2/1ZrCl2/2/rpa-pol-x.png AB2/1ZrCl2/2/rpa-pol-z.png
AB2/1ZrCl2/2/rpa-pol-y.png
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 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