Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.028
Heat of formation [eV/atom] -0.879
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 5.152 -2.975 0.000 Yes
2 5.152 2.975 0.000 Yes
3 0.000 -0.000 25.187 No
Lengths [Å] 5.950 5.949 25.187
Angles [°] 90.000 90.000 60.001

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Nb8Se12
Stoichiometry A2B3
Number of atoms 20
Unit cell area [Å2] 30.654
Thickness [Å] 10.212

Nb8Se12 (4Nb2Se3-1)
Heat of formation [eV/atom] -0.88
Energy above convex hull [eV/atom] 0.03
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 196.80 46.78 0.05
yy 46.78 196.71 0.04
xy 0.01 0.01 152.79
Stiffness tensor eigenvalues
Eigenvalue 0 149.98 N/m
Eigenvalue 1 152.79 N/m
Eigenvalue 2 243.53 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.444
DOS BZ

A2B3/4Nb2Se3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.22
1 Se -0.94
2 Se -0.65
3 Nb 1.22
4 Se -0.94
5 Se -0.65
6 Nb 1.22
7 Se -0.93
8 Se -0.65
9 Nb 1.22
10 Se -0.93
11 Se -0.65
12 Nb 1.16
13 Se -0.94
14 Se -0.65
15 Nb 1.15
16 Se -0.94
17 Se -0.65
18 Nb 1.16
19 Nb 1.16

Miscellaneous details
Unique ID 4Nb2Se3-1
Number of atoms 20
Number of species 2
Formula Nb8Se12
Reduced formula Nb2Se3
Stoichiometry A2B3
Unit cell area [Å2] 30.654
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Nb2Se3/Nb8Se12-571e56a6f658
Old uid Nb8Se12-5744826b2e8e
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 10.212
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] 7.395
Fermi level wrt. vacuum (PBE) [eV] -5.444
Dynamically stable Unknown
Energy [eV] -141.983
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] 0.028
Heat of formation [eV/atom] -0.879