Structure info
Layer group p4/nmm
Layer group number 64
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.002
Heat of formation [eV/atom] -0.553
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.396 -0.000 0.000 Yes
2 -0.000 3.396 0.000 Yes
3 -0.000 0.000 37.207 No
Lengths [Å] 3.396 3.396 37.207
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 Se2Nb4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 11.532
Thickness [Å] 7.209

Se2Nb4 (2SeNb2-1)
Heat of formation [eV/atom] -0.55
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Nb7Se12 (1Nb7Se12-1) -0.90 eV/atom
Nb8Se12 (4Nb2Se3-1) -0.88 eV/atom
NbSe2 (1NbSe2-1) -0.88 eV/atom
Nb4Se6 (2Nb2Se3-1) -0.87 eV/atom
Nb7Se12 (1Nb7Se12-2) -0.85 eV/atom
NbSe2 (1NbSe2-2) -0.85 eV/atom
Nb9Se12 (3Nb3Se4-1) -0.82 eV/atom
Nb8Se12 (4Nb2Se3-2) -0.80 eV/atom
Nb9Se12 (3Nb3Se4-2) -0.75 eV/atom
Nb4Se12 (4NbSe3-1) -0.70 eV/atom
Nb2Se6 (2NbSe3-1) -0.67 eV/atom
Se2Nb4, (2SeNb2-1) -0.55 eV/atom
Nb2Se2 (2NbSe-1) -0.53 eV/atom
Nb2Se2 (2NbSe-2) -0.51 eV/atom
Nb2Se2 (2NbSe-3) -0.46 eV/atom
NbSe2 (1NbSe2-3) -0.44 eV/atom
Nb2Se2 (2NbSe-4) -0.25 eV/atom
Nb2Se2 (2NbSe-5) -0.23 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Nb6Se8 -0.91 eV/atom
Nb4Se8 -0.88 eV/atom
Nb6Se18 -0.69 eV/atom
Nb8Se4 -0.55 eV/atom
Nb4Se18 -0.54 eV/atom
Nb 0.00 eV/atom
Se3 0.00 eV/atom

AB2/2SeNb2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 216.72 89.75 -0.00
yy 89.75 216.72 -0.00
xy 0.00 0.00 159.88
Stiffness tensor eigenvalues
Eigenvalue 0 126.97 N/m
Eigenvalue 1 159.88 N/m
Eigenvalue 2 306.47 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.978
DOS BZ

AB2/2SeNb2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 0.62
1 Se -0.86
2 Nb 0.24
3 Nb 0.62
4 Se -0.86
5 Nb 0.24

AB2/2SeNb2/1/rpa-pol-x.png AB2/2SeNb2/1/rpa-pol-z.png
AB2/2SeNb2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 380.497
Interband polarizability (y) [Å] 380.497
Interband polarizability (z) [Å] 0.754
Plasma frequency (x) [eV Å0.5] 10.023
Plasma frequency (y) [eV Å0.5] 10.023

Miscellaneous details
Unique ID 2SeNb2-1
Number of atoms 6
Number of species 2
Formula Se2Nb4
Reduced formula SeNb2
Stoichiometry AB2
Unit cell area [Å2] 11.532
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeNb2/Se2Nb4-003f0ebfa678
Old uid Se2Nb4-730a732c3bbe
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] 7.209
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.866
Fermi level wrt. vacuum (PBE) [eV] -3.978
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 380.497
Interband polarizability (y) [Å] 380.497
Interband polarizability (z) [Å] 0.754
Plasma frequency (x) [eV Å0.5] 10.023
Plasma frequency (y) [eV Å0.5] 10.023
Energy [eV] -51.590
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.002
Heat of formation [eV/atom] -0.553