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Structure info
Layer group p-31m
Layer group number 71
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.089
Heat of formation [eV/atom] -0.901
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 7.114 0.000 0.000 Yes
2 -3.557 6.161 0.000 Yes
3 0.000 0.000 18.492 No
Lengths [Å] 7.114 7.114 18.492
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 Zr2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 43.834
Thickness [Å] 3.471

Zr2I6 (2ZrI3-1)
Heat of formation [eV/atom] -0.90
Energy above convex hull [eV/atom] 0.09
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

AB3/2ZrI3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.06

Cij (N/m) xx yy xy
xx -14.45 43.85 0.59
yy 35.62 -6.29 -0.08
xy -0.00 0.00 -50.20
Stiffness tensor eigenvalues
Eigenvalue 0 -50.20 N/m
Eigenvalue 1 -50.10 N/m
Eigenvalue 2 29.36 N/m

Total magnetic moment [μB] 1.996
Magnetic anisotropy energy, xz [meV/unit cell] 1.656
Magnetic anisotropy energy, yz [meV/unit cell] 1.668
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Zr 0.613 -0.074
1 Zr 0.613 -0.074
2 I -0.003 -0.005
3 I -0.003 -0.003
4 I -0.003 -0.003
5 I -0.003 -0.005
6 I -0.003 -0.003
7 I -0.003 -0.003

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.204
DOS BZ

AB3/2ZrI3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.65
1 Zr 1.65
2 I -0.54
3 I -0.55
4 I -0.55
5 I -0.54
6 I -0.55
7 I -0.55

AB3/2ZrI3/1/rpa-pol-x.png AB3/2ZrI3/1/rpa-pol-z.png
AB3/2ZrI3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 40.991
Interband polarizability (y) [Å] 40.991
Interband polarizability (z) [Å] 0.414
Plasma frequency (x) [eV Å0.5] 2.502
Plasma frequency (y) [eV Å0.5] 2.502

Miscellaneous details
Unique ID 2ZrI3-1
Number of atoms 8
Number of species 2
Formula Zr2I6
Reduced formula ZrI3
Stoichiometry AB3
Unit cell area [Å2] 43.834
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrI3/Zr2I6-7442c0cb7793
Old uid Zr2I6-7442c0cb7793
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] 3.471
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] 3.432
Fermi level wrt. vacuum (PBE) [eV] -4.204
minhessianeig -3.057
Dynamically stable No
Interband polarizability (x) [Å] 40.991
Interband polarizability (y) [Å] 40.991
Interband polarizability (z) [Å] 0.414
Plasma frequency (x) [eV Å0.5] 2.502
Plasma frequency (y) [eV Å0.5] 2.502
Energy [eV] -30.881
Magnetic Yes
Total magnetic moment [μB] 1.996
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 1.656
Magnetic anisotropy energy, yz [meV/unit cell] 1.668
Energy above convex hull [eV/atom] 0.089
Heat of formation [eV/atom] -0.901
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