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Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.152
Heat of formation [eV/atom] -1.185
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.841 -0.000 0.000 Yes
2 -2.920 5.058 0.000 Yes
3 0.000 0.000 18.150 No
Lengths [Å] 5.841 5.841 18.150
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 Nb2Cl6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 29.542
Thickness [Å] 3.152

Nb2Cl6 (2NbCl3-2)
Heat of formation [eV/atom] -1.19
Energy above convex hull [eV/atom] 0.15
Monolayers from C2DB
Nb3Cl8 (1Nb3Cl8-1) -1.35 eV/atom
Nb2Cl6 (2NbCl3-1) -1.22 eV/atom
Nb2Cl6, (2NbCl3-2) -1.19 eV/atom
NbCl4 (1NbCl4-1) -1.16 eV/atom
Nb2Cl4 (2NbCl2-1) -1.13 eV/atom
NbCl2 (1NbCl2-1) -1.06 eV/atom
NbCl2 (1NbCl2-2) -0.96 eV/atom
NbCl2 (1NbCl2-3) -0.76 eV/atom
Cl2Nb2 (2ClNb-1) -0.17 eV/atom
Cl2Nb2 (2ClNb-2) -0.10 eV/atom
Bulk crystals from OQMD123
Cl16Nb6 -1.33 eV/atom
Cl8Nb2 -1.32 eV/atom
Cl28Nb12 -1.31 eV/atom
Cl30Nb6 -1.30 eV/atom
Cl4 0.00 eV/atom
Nb 0.00 eV/atom

AB3/2NbCl3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.48

Cij (N/m) xx yy xy
xx 25.43 19.58 0.04
yy 20.25 25.26 0.05
xy -0.00 -0.00 4.33
Stiffness tensor eigenvalues
Eigenvalue 0 4.33 N/m
Eigenvalue 1 5.43 N/m
Eigenvalue 2 45.25 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.807
DOS BZ

AB3/2NbCl3/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.68
1 Nb 1.68
2 Cl -0.56
3 Cl -0.56
4 Cl -0.56
5 Cl -0.56
6 Cl -0.56
7 Cl -0.56

AB3/2NbCl3/2/rpa-pol-x.png AB3/2NbCl3/2/rpa-pol-z.png
AB3/2NbCl3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 12.847
Interband polarizability (y) [Å] 12.847
Interband polarizability (z) [Å] 0.339
Plasma frequency (x) [eV Å0.5] 2.410
Plasma frequency (y) [eV Å0.5] 2.410

Miscellaneous details
Unique ID 2NbCl3-2
Number of atoms 8
Number of species 2
Formula Nb2Cl6
Reduced formula NbCl3
Stoichiometry AB3
Unit cell area [Å2] 29.542
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbCl3/Nb2Cl6-d2b59c212de7
Old uid Nb2Cl6-d2b59c212de7
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] 3.152
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] 3.453
Fermi level wrt. vacuum (PBE) [eV] -4.807
minhessianeig -0.479
Dynamically stable No
Interband polarizability (x) [Å] 12.847
Interband polarizability (y) [Å] 12.847
Interband polarizability (z) [Å] 0.339
Plasma frequency (x) [eV Å0.5] 2.410
Plasma frequency (y) [eV Å0.5] 2.410
Energy [eV] -40.845
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.152
Heat of formation [eV/atom] -1.185