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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.839
Heat of formation [eV/atom] -0.098
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 4.011 0.000 0.000 Yes
2 -2.005 3.475 0.000 Yes
3 0.000 0.000 18.856 No
Lengths [Å] 4.011 4.012 18.856
Angles [°] 90.000 90.000 119.988

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Cl2Nb2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 13.938
Thickness [Å] 3.891

Cl2Nb2 (2ClNb-2)
Heat of formation [eV/atom] -0.10
Energy above convex hull [eV/atom] 0.84
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

AB/2ClNb/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -4.94

Cij (N/m) xx yy xy
xx -15.40 110.01 0.40
yy 110.20 -15.71 -0.79
xy -0.07 0.08 -128.53
Stiffness tensor eigenvalues
Eigenvalue 0 -128.50 N/m
Eigenvalue 1 -125.69 N/m
Eigenvalue 2 94.55 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.457
DOS BZ

AB/2ClNb/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cl -0.71
1 Cl -0.71
2 Nb 0.71
3 Nb 0.71

Miscellaneous details
Unique ID 2ClNb-2
Number of atoms 4
Number of species 2
Formula Cl2Nb2
Reduced formula ClNb
Stoichiometry AB
Unit cell area [Å2] 13.938
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-681838ff9640
Old uid Cl2Nb2-681838ff9640
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Miscellaneous details
Thickness [Å] 3.891
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.727
Fermi level wrt. vacuum (PBE) [eV] -3.457
minhessianeig -4.944
Dynamically stable No
Energy [eV] -24.615
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] 0.839
Heat of formation [eV/atom] -0.098