Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.162
Heat of formation [eV/atom] -0.750
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 -5.134 -2.964 0.000 Yes
2 -0.001 5.930 0.000 Yes
3 -0.000 0.000 25.473 No
Lengths [Å] 5.928 5.930 25.473
Angles [°] 90.000 90.000 119.984

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] 30.448
Thickness [Å] 10.459

Nb9Se12 (3Nb3Se4-2)
Heat of formation [eV/atom] -0.75
Energy above convex hull [eV/atom] 0.16
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 171.00 42.40 -0.72
yy 42.00 170.67 -0.65
xy 0.10 0.11 128.74
Stiffness tensor eigenvalues
Eigenvalue 0 128.63 N/m
Eigenvalue 1 128.74 N/m
Eigenvalue 2 213.03 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.853
DOS BZ

A3B4/3Nb3Se4/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.22
1 Se -1.10
2 Se -0.68
3 Nb 1.22
4 Se -0.68
5 Se -1.09
6 Nb 1.21
7 Se -1.09
8 Se -0.68
9 Nb 1.21
10 Se -0.68
11 Se -1.09
12 Nb 1.22
13 Se -1.09
14 Se -0.68
15 Nb 1.22
16 Se -0.68
17 Se -1.09
18 Nb 1.11
19 Nb 1.12
20 Nb 1.12

Miscellaneous details
Unique ID 3Nb3Se4-2
Number of atoms 21
Number of species 2
Formula Nb9Se12
Reduced formula Nb3Se4
Stoichiometry A3B4
Unit cell area [Å2] 30.448
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Nb3Se4/Nb9Se12-88a6501a19a1
Old uid Nb9Se12-58b6c0bcb6b7
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] 10.459
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] 7.811
Fermi level wrt. vacuum (PBE) [eV] -4.853
Dynamically stable Unknown
Energy [eV] -150.474
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] 0.162
Heat of formation [eV/atom] -0.750