Structure info
Layer group p-31m
Layer group number 71
Structure origin original03-18
ICSD id of parent bulk structure ICSD 43292
Stability
Energy above convex hull [eV/atom] 0.055
Heat of formation [eV/atom] -1.737
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.248 0.000 0.000 Yes
2 -3.124 5.411 0.000 Yes
3 -0.000 0.000 18.020 No
Lengths [Å] 6.248 6.248 18.020
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Zr2Cl6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 33.809
Thickness [Å] 3.004

Zr2Cl6 (2ZrCl3-1)
Heat of formation [eV/atom] -1.74
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

AB3/2ZrCl3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -8.60

Cij (N/m) xx yy xy
xx -36.11 75.21 -1.05
yy 19.58 23.30 -1.12
xy 0.00 -0.00 -43.52
Stiffness tensor eigenvalues
Eigenvalue 0 -54.94 N/m
Eigenvalue 1 -43.52 N/m
Eigenvalue 2 42.12 N/m

Property Value
Total magnetic moment [μB] 1.994
Magnetic anisotropy energy, xz [meV/unit cell] 0.142
Magnetic anisotropy energy, yz [meV/unit cell] 0.148
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 71.874
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.121
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Zr 0.614 -0.057
1 Zr 0.614 -0.057
2 Cl 0.008 -0.002
3 Cl 0.008 0.000
4 Cl 0.008 0.000
5 Cl 0.008 -0.002
6 Cl 0.008 0.000
7 Cl 0.008 0.000

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.527
DOS BZ

AB3/2ZrCl3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.99
1 Zr 1.99
2 Cl -0.66
3 Cl -0.66
4 Cl -0.67
5 Cl -0.66
6 Cl -0.66
7 Cl -0.67

AB3/2ZrCl3/1/rpa-pol-x.png AB3/2ZrCl3/1/rpa-pol-z.png
AB3/2ZrCl3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 15.706
Interband polarizability (y) [Å] 15.706
Interband polarizability (z) [Å] 0.319
Plasma frequency (x) [eV Å0.5] 2.770
Plasma frequency (y) [eV Å0.5] 2.770

Miscellaneous details
Unique ID 2ZrCl3-1
Number of atoms 8
Number of species 2
Formula Zr2Cl6
Reduced formula ZrCl3
Stoichiometry AB3
Unit cell area [Å2] 33.809
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrCl3/Zr2Cl6-a1c0918fe7f5
Old uid Zr2Cl6-a1c0918fe7f5
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.004
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.149
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -4.527
minhessianeig -8.604
Dynamically stable No
Interband polarizability (x) [Å] 15.706
Interband polarizability (y) [Å] 15.706
Interband polarizability (z) [Å] 0.319
Plasma frequency (x) [eV Å0.5] 2.770
Plasma frequency (y) [eV Å0.5] 2.770
Energy [eV] -39.409
ICSD id of parent bulk structure ICSD 43292
Magnetic Yes
Total magnetic moment [μB] 1.994
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.142
Magnetic anisotropy energy, yz [meV/unit cell] 0.148
Nearest neighbor exchange coupling [meV] 71.874
Anisotropic exchange (out-of-plane) [meV] -0.121
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Energy above convex hull [eV/atom] 0.055
Heat of formation [eV/atom] -1.737