| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| ICSD id of parent bulk structure | ICSD 651083 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.087 |
| Dynamically stable | Yes |
| 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 | TaS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.666 |
| Thickness [Å] | 3.132 |
| TaS2 (1TaS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.09 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ta7S12 (1Ta7S12-1) | -1.13 eV/atom |
| Ta8S12 (4Ta2S3-1) | -1.09 eV/atom |
| TaS2, (1TaS2-1) | -1.09 eV/atom |
| TaS2 (1TaS2-2) | -1.07 eV/atom |
| Ta7S12 (1Ta7S12-2) | -1.05 eV/atom |
| Ta9S12 (3Ta3S4-1) | -1.01 eV/atom |
| Ta4S6 (2Ta2S3-1) | -1.00 eV/atom |
| Ta8S12 (4Ta2S3-2) | -0.99 eV/atom |
| Ta9S12 (3Ta3S4-2) | -0.91 eV/atom |
| Ta4S12 (4TaS3-1) | -0.84 eV/atom |
| Ta2S6 (2TaS3-1) | -0.80 eV/atom |
| Ta4S12 (4TaS3-2) | -0.77 eV/atom |
| TaS2 (1TaS2-3) | -0.64 eV/atom |
| S2Ta4 (2STa2-1) | -0.62 eV/atom |
| S2Ta2 (2STa-1) | -0.51 eV/atom |
| S2Ta2 (2STa-2) | -0.46 eV/atom |
| S2Ta2 (2STa-3) | -0.45 eV/atom |
| S2Ta2 (2STa-4) | -0.41 eV/atom |
| S2Ta2 (2STa-5) | -0.40 eV/atom |
| S2Ta2 (2STa-6) | -0.39 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 | 116.77 | 40.84 | 0.00 |
| yy | 40.69 | 116.69 | 0.00 |
| xy | 0.00 | 0.00 | 76.51 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 75.96 N/m |
| Eigenvalue 1 | 76.51 N/m |
| Eigenvalue 2 | 157.50 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.932 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ta | 1.76 |
| 1 | S | -0.88 |
| 2 | S | -0.88 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.613 |
| Interband polarizability (y) [Å] | 3.613 |
| Interband polarizability (z) [Å] | 0.364 |
| Plasma frequency (x) [eV Å0.5] | 5.722 |
| Plasma frequency (y) [eV Å0.5] | 5.722 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1TaS2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | TaS2 |
| Reduced formula | TaS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.666 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TaS2/TaS2-9415d3a10af8 |
| Old uid | TaS2-9415d3a10af8 |
| 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] | 3.132 |
| 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] | 4.299 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.932 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 3.613 |
| Interband polarizability (y) [Å] | 3.613 |
| Interband polarizability (z) [Å] | 0.364 |
| Plasma frequency (x) [eV Å0.5] | 5.722 |
| Plasma frequency (y) [eV Å0.5] | 5.722 |
| Energy [eV] | -21.235 |
| ICSD id of parent bulk structure | ICSD 651083 |
| 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] | -1.087 |
