C2DB-logo

Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.083
Heat of formation [eV/atom] -1.709
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.000
Band gap (HSE06) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.264 -0.000 0.000 Yes
2 -3.132 5.424 0.000 Yes
3 0.000 0.000 18.201 No
Lengths [Å] 6.264 6.264 18.201
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 79
Layer group p-62m
Space group number (bulk in AA-stacking) 189
Space group (bulk in AA-stacking) P-62m
Point group -6m2
Inversion symmetry No
Structure data
Formula Zr2Cl6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 33.976
Thickness [Å] 3.215

Zr2Cl6 (2ZrCl3-2)
Heat of formation [eV/atom] -1.71
Energy above convex hull [eV/atom] 0.08
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

AB3/2ZrCl3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 14.00 9.75 -0.00
yy 10.18 14.37 0.01
xy -0.00 -0.00 5.33
Stiffness tensor eigenvalues
Eigenvalue 0 4.22 N/m
Eigenvalue 1 5.33 N/m
Eigenvalue 2 24.14 N/m

Property Value
Total magnetic moment [μB] 1.980
Magnetic anisotropy energy, xz [meV/unit cell] -0.413
Magnetic anisotropy energy, yz [meV/unit cell] -0.412
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 109.652
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] 0.206
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 0.596 -0.044
1 Zr 0.596 -0.044
2 Cl 0.002 0.000
3 Cl 0.002 0.000
4 Cl 0.002 0.000
5 Cl 0.002 0.000
6 Cl 0.002 0.000
7 Cl 0.002 0.000
Property Value
Half-metal gap (PBE) [eV] 3.832
halfmetal_gap_dir 3.853
Half-metal gap (HSE06) [eV] 5.458
halfmetal_gap_dir_hse 5.491

DOS BZ

Details
Band gap (HSE06) [eV] 0.000
Direct band gap (HSE06) [eV] 0.000

AB3/2ZrCl3/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.93
1 Zr 1.93
2 Cl -0.64
3 Cl -0.64
4 Cl -0.64
5 Cl -0.64
6 Cl -0.64
7 Cl -0.64

AB3/2ZrCl3/2/rpa-pol-x.png AB3/2ZrCl3/2/rpa-pol-z.png
AB3/2ZrCl3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.573
Interband polarizability (y) [Å] 7.573
Interband polarizability (z) [Å] 0.328
Plasma frequency (x) [eV Å0.5] 1.408
Plasma frequency (y) [eV Å0.5] 1.408

Miscellaneous details
Unique ID 2ZrCl3-2
Number of atoms 8
Number of species 2
Formula Zr2Cl6
Reduced formula ZrCl3
Stoichiometry AB3
Unit cell area [Å2] 33.976
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrCl3/Zr2Cl6-953c899ee7d7
Old uid Zr2Cl6-953c899ee7d7
Space group (bulk in AA-stacking) P-62m
Space group number (bulk in AA-stacking) 189
Point group -6m2
Inversion symmetry No
Layer group number 79
Layer group p-62m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.215
Structure origin original03-18
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.124
Fermi level [eV] -1.232
minhessianeig -0.000
Dynamically stable Yes
Miscellaneous details
Band gap (HSE06) [eV] 0.000
Direct band gap (HSE06) [eV] 0.000
Interband polarizability (x) [Å] 7.573
Interband polarizability (y) [Å] 7.573
Interband polarizability (z) [Å] 0.328
Plasma frequency (x) [eV Å0.5] 1.408
Plasma frequency (y) [eV Å0.5] 1.408
Energy [eV] -39.186
Magnetic Yes
Total magnetic moment [μB] 1.980
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.413
Magnetic anisotropy energy, yz [meV/unit cell] -0.412
Nearest neighbor exchange coupling [meV] 109.652
Anisotropic exchange (out-of-plane) [meV] 0.206
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Half-metal gap (PBE) [eV] 3.832
halfmetal_gap_dir 3.853
Half-metal gap (HSE06) [eV] 5.458
halfmetal_gap_dir_hse 5.491
Energy above convex hull [eV/atom] 0.083
Heat of formation [eV/atom] -1.709