Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.703
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.503 -0.000 0.000 Yes
2 -0.000 12.261 0.000 Yes
3 -0.000 -0.000 36.862 No
Lengths [Å] 3.503 12.261 36.862
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 Nb4Se12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 42.956
Thickness [Å] 7.025

Nb4Se12 (4NbSe3-1)
Heat of formation [eV/atom] -0.70
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

AB3/4NbSe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 99.41 18.61 -0.00
yy 17.97 96.55 0.00
xy 0.00 0.00 65.78
Stiffness tensor eigenvalues
Eigenvalue 0 65.78 N/m
Eigenvalue 1 79.64 N/m
Eigenvalue 2 116.32 N/m

DOS BZ

AB3/4NbSe3/1/fermi_surface.png

Miscellaneous details
Unique ID 4NbSe3-1
Number of atoms 16
Number of species 2
Formula Nb4Se12
Reduced formula NbSe3
Stoichiometry AB3
Unit cell area [Å2] 42.956
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/NbSe3/Nb4Se12-051b067b4966
Old uid Nb4Se12-7942a97862a1
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] 7.025
Miscellaneous details
Structure origin Lyngby22_LDP
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.733
Fermi level [eV] -2.336
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -94.350
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] 0.000
Heat of formation [eV/atom] -0.703