| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| ICSD id of parent bulk structure | ICSD 645308 |
| Mono/few-layer report(s) | 10.1039/C7NR05572B |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.085 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | NbS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.687 |
| Thickness [Å] | 3.121 |
| NbS2 (1NbS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.08 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -1.08 |
| Cij (N/m) | xx | yy | xy |
| xx | 102.09 | 39.85 | 0.00 |
| yy | 39.90 | 101.84 | 0.00 |
| xy | 0.00 | 0.00 | 62.51 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 62.09 N/m |
| Eigenvalue 1 | 62.51 N/m |
| Eigenvalue 2 | 141.84 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.096 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.63 |
| 1 | S | -0.81 |
| 2 | S | -0.81 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.265 |
| Interband polarizability (y) [Å] | 4.265 |
| Interband polarizability (z) [Å] | 0.370 |
| Plasma frequency (x) [eV Å0.5] | 5.688 |
| Plasma frequency (y) [eV Å0.5] | 5.688 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbS2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbS2 |
| Reduced formula | NbS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.687 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbS2/NbS2-c49575eb012a |
| Old uid | NbS2-c49575eb012a |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.121 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.234 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.096 |
| minhessianeig | -1.085 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 4.265 |
| Interband polarizability (y) [Å] | 4.265 |
| Interband polarizability (z) [Å] | 0.370 |
| Plasma frequency (x) [eV Å0.5] | 5.688 |
| Plasma frequency (y) [eV Å0.5] | 5.688 |
| Energy [eV] | -21.736 |
| ICSD id of parent bulk structure | ICSD 645308 |
| Mono/few-layer report(s) | 10.1039/C7NR05572B |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.085 |
