| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.133 |
| Heat of formation [eV/atom] | -0.915 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ta9S12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 27.988 |
| Thickness [Å] | 9.879 |
| Ta9S12 (3Ta3S4-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.91 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 181.66 | 21.30 | -14.72 |
| yy | 22.58 | 184.23 | -12.55 |
| xy | 2.08 | 2.98 | 162.28 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 160.55 N/m |
| Eigenvalue 1 | 164.40 N/m |
| Eigenvalue 2 | 203.22 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.173 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ta | 1.54 |
| 1 | S | -1.36 |
| 2 | S | -0.87 |
| 3 | Ta | 1.54 |
| 4 | S | -0.87 |
| 5 | S | -1.36 |
| 6 | Ta | 1.53 |
| 7 | S | -1.36 |
| 8 | S | -0.87 |
| 9 | Ta | 1.53 |
| 10 | S | -0.87 |
| 11 | S | -1.36 |
| 12 | Ta | 1.54 |
| 13 | S | -1.36 |
| 14 | S | -0.87 |
| 15 | Ta | 1.54 |
| 16 | S | -0.87 |
| 17 | S | -1.36 |
| 18 | Ta | 1.39 |
| 19 | Ta | 1.38 |
| 20 | Ta | 1.39 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Ta3S4-2 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Ta9S12 |
| Reduced formula | Ta3S4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 27.988 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Ta3S4/Ta9S12-33fc337c17dd |
| Old uid | Ta9S12-d6ea4aea7224 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 9.879 |
| Miscellaneous details | |
|---|---|
| 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] | 8.125 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.173 |
| Dynamically stable | Unknown |
| Energy [eV] | -156.499 |
| 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] | 0.133 |
| Heat of formation [eV/atom] | -0.915 |
