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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.763
Heat of formation [eV/atom] -0.174
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.919 0.000 0.000 Yes
2 0.000 3.919 0.000 Yes
3 0.000 0.000 18.762 No
Lengths [Å] 3.919 3.919 18.762
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula Cl2Nb2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 15.357
Thickness [Å] 3.340

Cl2Nb2 (2ClNb-1)
Heat of formation [eV/atom] -0.17
Energy above convex hull [eV/atom] 0.76
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/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.15

Cij (N/m) xx yy xy
xx 39.21 105.67 -0.00
yy 105.62 39.32 -0.00
xy 0.00 0.00 110.36
Stiffness tensor eigenvalues
Eigenvalue 0 -66.38 N/m
Eigenvalue 1 110.36 N/m
Eigenvalue 2 144.91 N/m

Property Value
Total magnetic moment [μB] 0.584
Magnetic anisotropy energy, xz [meV/unit cell] 0.210
Magnetic anisotropy energy, yz [meV/unit cell] 0.210
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 8.820
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.156
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 4
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Cl -0.001 0.001
1 Cl -0.001 0.001
2 Nb 0.205 -0.046
3 Nb 0.205 -0.046

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.143
DOS BZ

AB/2ClNb/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cl -0.69
1 Cl -0.69
2 Nb 0.69
3 Nb 0.69

AB/2ClNb/1/rpa-pol-x.png AB/2ClNb/1/rpa-pol-z.png
AB/2ClNb/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 14.995
Interband polarizability (y) [Å] 14.995
Interband polarizability (z) [Å] 2.605
Plasma frequency (x) [eV Å0.5] 7.303
Plasma frequency (y) [eV Å0.5] 7.303

Miscellaneous details
Unique ID 2ClNb-1
Number of atoms 4
Number of species 2
Formula Cl2Nb2
Reduced formula ClNb
Stoichiometry AB
Unit cell area [Å2] 15.357
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-180f06e796b4
Old uid Cl2Nb2-180f06e796b4
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 3.340
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] 3.456
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -3.143
minhessianeig -3.146
Dynamically stable No
Interband polarizability (x) [Å] 14.995
Interband polarizability (y) [Å] 14.995
Interband polarizability (z) [Å] 2.605
Plasma frequency (x) [eV Å0.5] 7.303
Plasma frequency (y) [eV Å0.5] 7.303
Energy [eV] -24.920
Magnetic Yes
Total magnetic moment [μB] 0.584
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.210
Magnetic anisotropy energy, yz [meV/unit cell] 0.210
Nearest neighbor exchange coupling [meV] 8.820
Anisotropic exchange (out-of-plane) [meV] -0.156
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 4
Energy above convex hull [eV/atom] 0.763
Heat of formation [eV/atom] -0.174