| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.406 |
| Heat of formation [eV/atom] | -0.679 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | NbS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 13.839 |
| Thickness [Å] | 2.795 |
| NbS2 (1NbS2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.68 |
| Energy above convex hull [eV/atom] | 0.41 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 28.42 | 10.58 | 0.00 |
| yy | 10.58 | 28.42 | 0.00 |
| xy | 0.00 | 0.00 | 14.11 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 14.11 N/m |
| Eigenvalue 1 | 17.84 N/m |
| Eigenvalue 2 | 39.00 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.835 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.67 |
| 1 | S | -0.83 |
| 2 | S | -0.83 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 12.533 |
| Interband polarizability (y) [Å] | 12.464 |
| Interband polarizability (z) [Å] | 0.323 |
| Plasma frequency (x) [eV Å0.5] | 5.356 |
| Plasma frequency (y) [eV Å0.5] | 5.360 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 66.2 | 2 |
| Mode 3 | 324.6 | 1 |
| Mode 4 | 379.6 | 2 |
| Mode 5 | 406.6 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbS2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbS2 |
| Reduced formula | NbS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 13.839 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbS2/NbS2-e5476b47e7c5 |
| Old uid | NbS2-e5476b47e7c5 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.795 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.852 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.835 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 12.533 |
| Interband polarizability (y) [Å] | 12.464 |
| Interband polarizability (z) [Å] | 0.323 |
| Plasma frequency (x) [eV Å0.5] | 5.356 |
| Plasma frequency (y) [eV Å0.5] | 5.360 |
| Energy [eV] | -20.519 |
| Magnetic | No |
| 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] | 0.406 |
| Heat of formation [eV/atom] | -0.679 |
