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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.122
Heat of formation [eV/atom] -1.128
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 3.295 -0.000 0.000 Yes
2 -0.000 5.918 0.000 Yes
3 -0.000 0.000 18.503 No
Lengths [Å] 3.295 5.918 18.503
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 15
Layer group p2_1/m11
Space group number (bulk in AA-stacking) 11
Space group (bulk in AA-stacking) P2_1/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Nb2Cl4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 19.498
Thickness [Å] 3.591

Nb2Cl4 (2NbCl2-1)
Heat of formation [eV/atom] -1.13
Energy above convex hull [eV/atom] 0.12
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

AB2/2NbCl2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.75

Cij (N/m) xx yy xy
xx 42.01 27.99 -0.00
yy 35.78 62.92 0.00
xy 0.00 0.00 48.07
Stiffness tensor eigenvalues
Eigenvalue 0 19.14 N/m
Eigenvalue 1 48.07 N/m
Eigenvalue 2 85.80 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.399
DOS BZ

AB2/2NbCl2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.26
1 Cl -0.61
2 Cl -0.61
3 Nb 1.26
4 Cl -0.65
5 Cl -0.65

AB2/2NbCl2/1/rpa-pol-x.png AB2/2NbCl2/1/rpa-pol-z.png
AB2/2NbCl2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.498
Interband polarizability (y) [Å] 3.103
Interband polarizability (z) [Å] 0.352
Plasma frequency (x) [eV Å0.5] 1.695
Plasma frequency (y) [eV Å0.5] 7.114

Miscellaneous details
Unique ID 2NbCl2-1
Number of atoms 6
Number of species 2
Formula Nb2Cl4
Reduced formula NbCl2
Stoichiometry AB2
Unit cell area [Å2] 19.498
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbCl2/Nb2Cl4-2da21a5c4cbf
Old uid Nb2Cl4-2da21a5c4cbf
Space group (bulk in AA-stacking) P2_1/m
Space group number (bulk in AA-stacking) 11
Point group 2/m
Inversion symmetry Yes
Layer group number 15
Layer group p2_1/m11
2D Bravais type Rectangular (op)
Thickness [Å] 3.591
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] 3.902
Fermi level wrt. vacuum (PBE) [eV] -3.399
minhessianeig -1.746
Dynamically stable No
Interband polarizability (x) [Å] 4.498
Interband polarizability (y) [Å] 3.103
Interband polarizability (z) [Å] 0.352
Plasma frequency (x) [eV Å0.5] 1.695
Plasma frequency (y) [eV Å0.5] 7.114
Energy [eV] -34.561
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] 0.122
Heat of formation [eV/atom] -1.128