| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.032 |
| Heat of formation [eV/atom] | -0.689 |
| 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 | Te12Ti8 |
| Stoichiometry | A2B3 |
| Number of atoms | 20 |
| Unit cell area [Å2] | 39.348 |
| Thickness [Å] | 9.774 |
| Ti8Te12 (4Ti2Te3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.69 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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 | 75.09 | 9.48 | -0.20 |
| yy | 9.25 | 75.30 | -0.35 |
| xy | -0.05 | -0.06 | 66.25 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 65.83 N/m |
| Eigenvalue 1 | 66.25 N/m |
| Eigenvalue 2 | 84.56 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.766 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 1.28 |
| 1 | Te | -0.97 |
| 2 | Te | -0.72 |
| 3 | Ti | 1.28 |
| 4 | Te | -0.72 |
| 5 | Te | -0.97 |
| 6 | Ti | 1.30 |
| 7 | Te | -0.97 |
| 8 | Te | -0.72 |
| 9 | Ti | 1.30 |
| 10 | Te | -0.72 |
| 11 | Te | -0.97 |
| 12 | Ti | 1.30 |
| 13 | Te | -0.97 |
| 14 | Te | -0.72 |
| 15 | Ti | 1.30 |
| 16 | Te | -0.72 |
| 17 | Te | -0.97 |
| 18 | Ti | 1.19 |
| 19 | Ti | 1.19 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4Ti2Te3-1 |
| Number of atoms | 20 |
| Number of species | 2 |
| Formula | Te12Ti8 |
| Reduced formula | Te3Ti2 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 39.348 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Ti2Te3/Ti8Te12-1884306e33a9 |
| Old uid | Ti8Te12-d6363da9419e |
| 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] | 9.774 |
| 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] | 6.287 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.766 |
| Dynamically stable | Unknown |
| Energy [eV] | -105.761 |
| 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] | 0.032 |
| Heat of formation [eV/atom] | -0.689 |
