Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.096
Heat of formation [eV/atom] -0.815
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.144 -2.970 0.000 Yes
2 5.144 2.970 0.000 Yes
3 0.000 0.000 25.338 No
Lengths [Å] 5.940 5.940 25.338
Angles [°] 90.000 90.000 60.001

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Nb9Se12
Stoichiometry A3B4
Number of atoms 21
Unit cell area [Å2] 30.553
Thickness [Å] 10.376

Nb9Se12 (3Nb3Se4-1)
Heat of formation [eV/atom] -0.82
Energy above convex hull [eV/atom] 0.10
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

Cij (N/m) xx yy xy
xx 216.14 49.64 -0.34
yy 49.88 215.80 -0.42
xy -0.02 -0.02 163.15
Stiffness tensor eigenvalues
Eigenvalue 0 163.15 N/m
Eigenvalue 1 166.21 N/m
Eigenvalue 2 265.73 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.094
DOS BZ

A3B4/3Nb3Se4/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.14
1 Se -1.05
2 Se -0.62
3 Nb 1.14
4 Se -1.05
5 Se -0.62
6 Nb 1.14
7 Se -1.05
8 Se -0.62
9 Nb 1.14
10 Se -1.05
11 Se -0.62
12 Nb 1.14
13 Se -1.05
14 Se -0.62
15 Nb 1.14
16 Se -1.05
17 Se -0.62
18 Nb 1.06
19 Nb 1.06
20 Nb 1.06

Miscellaneous details
Unique ID 3Nb3Se4-1
Number of atoms 21
Number of species 2
Formula Nb9Se12
Reduced formula Nb3Se4
Stoichiometry A3B4
Unit cell area [Å2] 30.553
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Nb3Se4/Nb9Se12-28efa3b1e47f
Old uid Nb9Se12-1c28b2429ffc
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 10.376
Miscellaneous details
Structure origin Americo23_ic
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 7.833
Fermi level wrt. vacuum (PBE) [eV] -5.094
Dynamically stable Unknown
Energy [eV] -151.851
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] 0.096
Heat of formation [eV/atom] -0.815