| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.196 |
| Heat of formation [eV/atom] | -0.562 |
| 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 | Ta9Se12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 30.022 |
| Thickness [Å] | 10.567 |
| Ta9Se12 (3Ta3Se4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.56 |
| Energy above convex hull [eV/atom] | 0.20 |
| Monolayers from C2DB | |
|---|---|
| TaSe2 (1TaSe2-1) | -0.84 eV/atom |
| TaSe2 (1TaSe2-2) | -0.81 eV/atom |
| Ta4Se6 (2Ta2Se3-1) | -0.79 eV/atom |
| Ta7Se12 (1Ta7Se12-1) | -0.77 eV/atom |
| Ta4Se12 (4TaSe3-1) | -0.68 eV/atom |
| Ta8Se12 (4Ta2Se3-1) | -0.66 eV/atom |
| Ta2Se6 (2TaSe3-1) | -0.63 eV/atom |
| Ta9Se12, (3Ta3Se4-1) | -0.56 eV/atom |
| Se2Ta4 (2SeTa2-1) | -0.49 eV/atom |
| Se2Ta2 (2SeTa-1) | -0.38 eV/atom |
| TaSe2 (1TaSe2-3) | -0.37 eV/atom |
| Se2Ta2 (2SeTa-2) | -0.34 eV/atom |
| Se2Ta2 (2SeTa-3) | -0.30 eV/atom |
| Se2Ta2 (2SeTa-4) | -0.13 eV/atom |
| Se2Ta2 (2SeTa-5) | -0.12 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 92.66 | 5.17 | 0.22 |
| yy | -10.72 | 104.69 | 0.16 |
| xy | -0.00 | -9.45 | 131.04 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 98.69 N/m |
| Eigenvalue 1 | 98.69 N/m |
| Eigenvalue 2 | 131.01 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.633 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ta | 1.27 |
| 1 | Se | -1.15 |
| 2 | Se | -0.71 |
| 3 | Ta | 1.27 |
| 4 | Se | -0.71 |
| 5 | Se | -1.15 |
| 6 | Ta | 1.28 |
| 7 | Se | -1.15 |
| 8 | Se | -0.71 |
| 9 | Ta | 1.28 |
| 10 | Se | -0.71 |
| 11 | Se | -1.15 |
| 12 | Ta | 1.28 |
| 13 | Se | -1.15 |
| 14 | Se | -0.72 |
| 15 | Ta | 1.28 |
| 16 | Se | -0.72 |
| 17 | Se | -1.15 |
| 18 | Ta | 1.17 |
| 19 | Ta | 1.17 |
| 20 | Ta | 1.16 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Ta3Se4-1 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Ta9Se12 |
| Reduced formula | Ta3Se4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 30.022 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Ta3Se4/Ta9Se12-ed259b15064d |
| Old uid | Ta9Se12-631ecb5cb3d8 |
| 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] | 10.567 |
| 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] | 8.009 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.633 |
| Dynamically stable | Unknown |
| Energy [eV] | -141.936 |
| 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] | 0.196 |
| Heat of formation [eV/atom] | -0.562 |
