Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.126
Heat of formation [eV/atom] -0.864
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.100 -0.000 0.000 Yes
2 -3.550 6.148 0.000 Yes
3 0.000 0.000 18.707 No
Lengths [Å] 7.100 7.100 18.707
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 Zr2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 43.650
Thickness [Å] 3.711

Zr2I6 (2ZrI3-2)
Heat of formation [eV/atom] -0.86
Energy above convex hull [eV/atom] 0.13
Monolayers from C2DB
Zr2I4 (2ZrI2-1) -0.91 eV/atom
Zr2I6 (2ZrI3-1) -0.90 eV/atom
ZrI2 (1ZrI2-1) -0.88 eV/atom
Zr2I6, (2ZrI3-2) -0.86 eV/atom
ZrI2 (1ZrI2-2) -0.77 eV/atom
I2Zr2 (2IZr-1) -0.54 eV/atom
ZrI2 (1ZrI2-3) -0.42 eV/atom
I2Zr2 (2IZr-2) -0.39 eV/atom
I2Zr2 (2IZr-3) -0.09 eV/atom
Bulk crystals from OQMD123
I12Zr4 -0.99 eV/atom
I16Zr4 -0.93 eV/atom
I8Zr4 -0.91 eV/atom
I4 0.00 eV/atom
Zr2 0.00 eV/atom

AB3/2ZrI3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 15.52 1.04 0.02
yy 1.14 15.29 0.01
xy -0.00 -0.00 14.48
Stiffness tensor eigenvalues
Eigenvalue 0 14.32 N/m
Eigenvalue 1 14.48 N/m
Eigenvalue 2 16.50 N/m

Property Value
Total magnetic moment [μB] 1.980
Magnetic anisotropy energy, xz [meV/unit cell] -0.331
Magnetic anisotropy energy, yz [meV/unit cell] -0.331
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 97.648
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] 0.191
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 0.604 -0.035
1 Zr 0.604 -0.035
2 I -0.011 -0.006
3 I -0.011 -0.006
4 I -0.011 -0.006
5 I -0.011 -0.006
6 I -0.011 -0.006
7 I -0.011 -0.006
Property Value
Half-metal gap (PBE) [eV] 2.209
halfmetal_gap_dir 2.366

DOS BZ

AB3/2ZrI3/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.59
1 Zr 1.59
2 I -0.53
3 I -0.53
4 I -0.53
5 I -0.53
6 I -0.53
7 I -0.53

AB3/2ZrI3/2/rpa-pol-x.png AB3/2ZrI3/2/rpa-pol-z.png
AB3/2ZrI3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.149
Interband polarizability (y) [Å] 7.149
Interband polarizability (z) [Å] 0.431
Plasma frequency (x) [eV Å0.5] 1.434
Plasma frequency (y) [eV Å0.5] 1.434

Miscellaneous details
Unique ID 2ZrI3-2
Number of atoms 8
Number of species 2
Formula Zr2I6
Reduced formula ZrI3
Stoichiometry AB3
Unit cell area [Å2] 43.650
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrI3/Zr2I6-c24a780cd241
Old uid Zr2I6-c24a780cd241
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] 3.711
Structure origin original03-18
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.418
Fermi level [eV] -0.623
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 7.149
Interband polarizability (y) [Å] 7.149
Interband polarizability (z) [Å] 0.431
Plasma frequency (x) [eV Å0.5] 1.434
Plasma frequency (y) [eV Å0.5] 1.434
Energy [eV] -30.590
Magnetic Yes
Total magnetic moment [μB] 1.980
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.331
Magnetic anisotropy energy, yz [meV/unit cell] -0.331
Nearest neighbor exchange coupling [meV] 97.648
Anisotropic exchange (out-of-plane) [meV] 0.191
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] 2.209
halfmetal_gap_dir 2.366
Energy above convex hull [eV/atom] 0.126
Heat of formation [eV/atom] -0.864