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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] 0.104
Heat of formation [eV/atom] -0.418
Dynamically stable Unknown
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.153 0.000 0.000 Yes
2 -3.577 6.195 0.000 Yes
3 -0.000 0.000 18.424 No
Lengths [Å] 7.153 7.153 18.424
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 Nb2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 44.315
Thickness [Å] 3.312

Nb2I6 (2NbI3-1)
Heat of formation [eV/atom] -0.42
Energy above convex hull [eV/atom] 0.10
Monolayers from C2DB
Nb3I8 (1Nb3I8-1) -0.54 eV/atom
Nb2I6, (2NbI3-1) -0.42 eV/atom
Nb2I4 (2NbI2-1) -0.37 eV/atom
Nb2I6 (2NbI3-2) -0.36 eV/atom
NbI2 (1NbI2-1) -0.18 eV/atom
NbI2 (1NbI2-2) -0.12 eV/atom
NbI2 (1NbI2-3) 0.13 eV/atom
Nb2I2 (2INb-1) 0.14 eV/atom
Nb2I2 (2INb-2) 0.15 eV/atom
Bulk crystals from OQMD123
Nb4I16 -0.49 eV/atom
Nb2I6 -0.48 eV/atom
Nb2I10 -0.46 eV/atom
I4 0.00 eV/atom
Nb 0.00 eV/atom

Cij (N/m) xx yy xy
xx 3.73 10.09 -0.15
yy 30.32 -13.06 -0.54
xy -0.00 -0.00 -35.18
Stiffness tensor eigenvalues
Eigenvalue 0 -35.18 N/m
Eigenvalue 1 -24.07 N/m
Eigenvalue 2 14.74 N/m

Total magnetic moment [μB] 4.000
Magnetic anisotropy energy, xz [meV/unit cell] 2.664
Magnetic anisotropy energy, yz [meV/unit cell] 2.677
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Nb 1.484 -0.142
1 Nb 1.483 -0.142
2 I -0.008 -0.011
3 I -0.008 -0.007
4 I -0.008 -0.007
5 I -0.008 -0.011
6 I -0.008 -0.007
7 I -0.008 -0.007

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.596
DOS BZ

materials/AB3/2NbI3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.32
1 Nb 1.32
2 I -0.44
3 I -0.44
4 I -0.44
5 I -0.44
6 I -0.44
7 I -0.44

materials/AB3/2NbI3/1/rpa-pol-x.png materials/AB3/2NbI3/1/rpa-pol-z.png
materials/AB3/2NbI3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 48.011
Interband polarizability (y) [Å] 48.011
Interband polarizability (z) [Å] 0.405
Plasma frequency (x) [eV Å0.5] 1.595
Plasma frequency (y) [eV Å0.5] 1.595

Miscellaneous details
Unique ID 2NbI3-1
Number of atoms 8
Number of species 2
Formula Nb2I6
Reduced formula NbI3
Stoichiometry AB3
Unit cell area [Å2] 44.315
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbI3/Nb2I6-2debeb910d58
Old uid Nb2I6-2debeb910d58
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] 3.312
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] 3.335
Fermi level wrt. vacuum (PBE) [eV] -4.596
Dynamically stable Unknown
Interband polarizability (x) [Å] 48.011
Interband polarizability (y) [Å] 48.011
Interband polarizability (z) [Å] 0.405
Plasma frequency (x) [eV Å0.5] 1.595
Plasma frequency (y) [eV Å0.5] 1.595
Energy [eV] -32.866
Magnetic Yes
Total magnetic moment [μB] 4.000
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 2.664
Magnetic anisotropy energy, yz [meV/unit cell] 2.677
Energy above convex hull [eV/atom] 0.104
Heat of formation [eV/atom] -0.418
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