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
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

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 Cl2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.240
Thickness [Å] 3.661

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

AB/2ClZr/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.47

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

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.039
DOS BZ

AB/2ClZr/3/fermi_surface.png

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

AB/2ClZr/3/rpa-pol-x.png AB/2ClZr/3/rpa-pol-z.png
AB/2ClZr/3/rpa-pol-y.png
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 details
Unique ID 2ClZr-3
Number of atoms 4
Number of species 2
Formula Cl2Zr2
Reduced formula ClZr
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