Structure info
Layer group p-3m1
Layer group number 72
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 35701
Stability
Energy above convex hull [eV/atom] 0.056
Heat of formation [eV/atom] -1.271
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.348 0.000 0.000 Yes
2 -1.674 2.900 0.000 Yes
3 -0.000 0.000 36.045 No
Lengths [Å] 3.348 3.348 36.045
Angles [°] 90.000 90.000 119.999

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 Cl2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 9.709
Thickness [Å] 6.104

Cl2Zr2 (2ClZr-2)
Heat of formation [eV/atom] -1.27
Energy above convex hull [eV/atom] 0.06
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

AB/2ClZr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 101.05 53.81 -0.24
yy 53.66 100.59 -0.35
xy 0.00 0.00 46.95
Stiffness tensor eigenvalues
Eigenvalue 0 46.95 N/m
Eigenvalue 1 47.08 N/m
Eigenvalue 2 154.56 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.455
DOS BZ

AB/2ClZr/2/fermi_surface.png

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

AB/2ClZr/2/rpa-pol-x.png AB/2ClZr/2/rpa-pol-z.png
AB/2ClZr/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 36.016
Interband polarizability (y) [Å] 35.816
Interband polarizability (z) [Å] 0.557
Plasma frequency (x) [eV Å0.5] 5.920
Plasma frequency (y) [eV Å0.5] 5.924

Miscellaneous details
Unique ID 2ClZr-2
Number of atoms 4
Number of species 2
Formula Cl2Zr2
Reduced formula ClZr
Stoichiometry AB
Unit cell area [Å2] 9.709
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr2Cl2
Old uid Cl2Zr2-b8382c030a92
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] 6.104
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] 3.020
Fermi level wrt. vacuum (PBE) [eV] -4.455
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 36.016
Interband polarizability (y) [Å] 35.816
Interband polarizability (z) [Å] 0.557
Plasma frequency (x) [eV Å0.5] 5.920
Plasma frequency (y) [eV Å0.5] 5.924
Energy [eV] -23.460
ICSD id of parent bulk structure ICSD 35701
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] 0.056
Heat of formation [eV/atom] -1.271