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Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.495
Heat of formation [eV/atom] -0.755
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 3.120 0.000 0.000 Yes
2 -0.000 3.120 0.000 Yes
3 0.000 0.000 18.762 No
Lengths [Å] 3.120 3.120 18.762
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula NbCl2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.737
Thickness [Å] 3.789

NbCl2 (1NbCl2-3)
Heat of formation [eV/atom] -0.76
Energy above convex hull [eV/atom] 0.49
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

AB2/1NbCl2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.34

Cij (N/m) xx yy xy
xx 94.80 0.53 0.00
yy 0.52 94.80 0.00
xy 0.00 0.00 -1.49
Stiffness tensor eigenvalues
Eigenvalue 0 -1.49 N/m
Eigenvalue 1 94.27 N/m
Eigenvalue 2 95.32 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.723
DOS BZ

AB2/1NbCl2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.14
1 Cl -0.57
2 Cl -0.57

AB2/1NbCl2/3/rpa-pol-x.png AB2/1NbCl2/3/rpa-pol-z.png
AB2/1NbCl2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 18.935
Interband polarizability (y) [Å] 19.030
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 7.944
Plasma frequency (y) [eV Å0.5] 7.958

Miscellaneous details
Unique ID 1NbCl2-3
Number of atoms 3
Number of species 2
Formula NbCl2
Reduced formula NbCl2
Stoichiometry AB2
Unit cell area [Å2] 9.737
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbCl2/NbCl2-366800899395
Old uid NbCl2-366800899395
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 3.789
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] 3.940
Fermi level wrt. vacuum (PBE) [eV] -4.723
minhessianeig -2.336
Dynamically stable No
Interband polarizability (x) [Å] 18.935
Interband polarizability (y) [Å] 19.030
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 7.944
Plasma frequency (y) [eV Å0.5] 7.958
Energy [eV] -16.162
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] 0.495
Heat of formation [eV/atom] -0.755