| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.024 |
| Heat of formation [eV/atom] | -0.799 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb2S6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 16.564 |
| Thickness [Å] | 5.953 |
| Nb2S6 (2NbS3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.80 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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 | 130.31 | 18.11 | 0.00 |
| yy | 18.88 | 155.13 | 0.00 |
| xy | 0.00 | 0.00 | 74.66 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 74.66 N/m |
| Eigenvalue 1 | 120.45 N/m |
| Eigenvalue 2 | 164.99 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.761 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.71 |
| 1 | Nb | 1.71 |
| 2 | S | -0.88 |
| 3 | S | -0.88 |
| 4 | S | -0.43 |
| 5 | S | -0.40 |
| 6 | S | -0.40 |
| 7 | S | -0.43 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 33.669 |
| Interband polarizability (y) [Å] | 9.595 |
| Interband polarizability (z) [Å] | 0.611 |
| Plasma frequency (x) [eV Å0.5] | 7.675 |
| Plasma frequency (y) [eV Å0.5] | 12.673 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2NbS3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Nb2S6 |
| Reduced formula | NbS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 16.564 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbS3/Nb2S6-402432d57707 |
| Old uid | Nb2S6-402432d57707 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.953 |
| 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] | 5.511 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.761 |
| minhessianeig | -1.081 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 33.669 |
| Interband polarizability (y) [Å] | 9.595 |
| Interband polarizability (z) [Å] | 0.611 |
| Plasma frequency (x) [eV Å0.5] | 7.675 |
| Plasma frequency (y) [eV Å0.5] | 12.673 |
| Energy [eV] | -51.513 |
| 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] | 0.024 |
| Heat of formation [eV/atom] | -0.799 |
