Structure info
Layer group p-31m
Layer group number 71
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.012
Heat of formation [eV/atom] -1.165
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 -4.956 -2.861 0.000 Yes
2 -0.000 5.722 0.000 Yes
3 -0.000 0.000 27.245 No
Lengths [Å] 5.723 5.722 27.245
Angles [°] 90.000 90.000 119.990

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
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 Nb8S12
Stoichiometry A2B3
Number of atoms 20
Unit cell area [Å2] 28.361
Thickness [Å] 9.645

Nb8S12 (4Nb2S3-1)
Heat of formation [eV/atom] -1.17
Energy above convex hull [eV/atom] 0.01
Monolayers from C2DB
Nb7S12 (1Nb7S12-1) -1.17 eV/atom
Nb8S12, (4Nb2S3-1) -1.17 eV/atom
Nb9S12 (3Nb3S4-1) -1.13 eV/atom
Nb7S12 (1Nb7S12-2) -1.10 eV/atom
NbS2 (1NbS2-1) -1.08 eV/atom
Nb4S6 (2Nb2S3-1) -1.05 eV/atom
NbS2 (1NbS2-2) -1.05 eV/atom
Nb8S12 (4Nb2S3-2) -1.05 eV/atom
Nb4S12 (4NbS3-1) -0.82 eV/atom
Nb4S12 (4NbS3-2) -0.82 eV/atom
Nb2S6 (2NbS3-1) -0.80 eV/atom
Nb2S2 (2NbS-1) -0.77 eV/atom
Nb2S2 (2NbS-2) -0.72 eV/atom
S2Nb4 (2SNb2-1) -0.69 eV/atom
NbS2 (1NbS2-3) -0.68 eV/atom
Nb2S2 (2NbS-3) -0.64 eV/atom
Nb2S2 (2NbS-4) -0.57 eV/atom
Nb2S2 (2NbS-5) -0.49 eV/atom
Nb2S2 (2NbS-6) -0.47 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
Nb6S8 -1.18 eV/atom
NbS2 -1.08 eV/atom
Nb4S12 -0.81 eV/atom
Nb21S8 -0.61 eV/atom
Nb 0.00 eV/atom
S48 0.00 eV/atom

Cij (N/m) xx yy xy
xx 240.87 61.78 0.01
yy 61.18 241.00 0.06
xy 0.04 0.08 181.51
Stiffness tensor eigenvalues
Eigenvalue 0 179.45 N/m
Eigenvalue 1 181.51 N/m
Eigenvalue 2 302.41 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.947
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.43
1 S -1.09
2 S -0.79
3 Nb 1.43
4 S -1.09
5 S -0.79
6 Nb 1.43
7 S -1.09
8 S -0.79
9 Nb 1.43
10 S -1.09
11 S -0.79
12 Nb 1.43
13 S -1.09
14 S -0.79
15 Nb 1.43
16 S -1.09
17 S -0.79
18 Nb 1.36
19 Nb 1.35

Miscellaneous details
Unique ID 4Nb2S3-1
Number of atoms 20
Number of species 2
Formula Nb8S12
Reduced formula Nb2S3
Stoichiometry A2B3
Unit cell area [Å2] 28.361
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Nb2S3/Nb8S12-a30638de61b5
Old uid Nb8S12-7402a126d45f
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Miscellaneous details
Thickness [Å] 9.645
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] 6.742
Fermi level wrt. vacuum (PBE) [eV] -5.947
Dynamically stable Unknown
Energy [eV] -154.856
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] 0.012
Heat of formation [eV/atom] -1.165