| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.715 |
| 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) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Te12Ti7 |
| Stoichiometry | A7B12 |
| Number of atoms | 19 |
| Unit cell area [Å2] | 38.262 |
| Thickness [Å] | 9.855 |
| Ti7Te12 (1Ti7Te12-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.72 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Te12Ti7, (1Ti7Te12-1) | -0.72 eV/atom |
| Te2Ti (1TiTe2-1) | -0.69 eV/atom |
| Te12Ti8 (4Ti2Te3-1) | -0.69 eV/atom |
| Te3Ti2 (1Ti2Te3-1) | -0.67 eV/atom |
| Te12Ti9 (3Ti3Te4-1) | -0.65 eV/atom |
| Te2Ti (1TiTe2-2) | -0.59 eV/atom |
| Te6Ti2 (2TiTe3-1) | -0.49 eV/atom |
| Te2Ti2 (2TeTi-1) | -0.45 eV/atom |
| Te2Ti2 (2TeTi-2) | -0.44 eV/atom |
| Te2Ti2 (2TeTi-3) | -0.43 eV/atom |
| Te2Ti (1TiTe2-3) | -0.36 eV/atom |
| Te2Ti2 (2TeTi-4) | -0.10 eV/atom |
| Te2Ti2 (2TeTi-5) | -0.08 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2 (2Te-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 96.78 | 18.30 | -0.00 |
| yy | 18.13 | 97.31 | -0.02 |
| xy | 0.04 | 0.05 | 80.04 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 78.83 N/m |
| Eigenvalue 1 | 80.04 N/m |
| Eigenvalue 2 | 115.26 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.839 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Ti7Te12-1 |
| Number of atoms | 19 |
| Number of species | 2 |
| Formula | Te12Ti7 |
| Reduced formula | Te12Ti7 |
| Stoichiometry | A7B12 |
| Unit cell area [Å2] | 38.262 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Ti7Te12/Ti7Te12-f0ae0a919835 |
| Old uid | Ti7Te12-d86e0be9a386 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 9.855 |
| 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] | 6.157 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.839 |
| Dynamically stable | Unknown |
| Energy [eV] | -98.880 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.715 |
