| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.190 |
| Heat of formation [eV/atom] | -0.106 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.024 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 157 |
| Space group (bulk in AA-stacking) | P31m |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Mo7Te12 |
| Stoichiometry | A7B12 |
| Number of atoms | 19 |
| Unit cell area [Å2] | 33.127 |
| Thickness [Å] | 10.802 |
| Mo7Te12 (1Mo7Te12-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.19 |
| Monolayers from C2DB | |
|---|---|
| MoTe2 (1MoTe2-1) | -0.30 eV/atom |
| Mo2Te4 (2MoTe2-1) | -0.29 eV/atom |
| MoTe2 (1MoTe2-2) | -0.13 eV/atom |
| Mo7Te12, (1Mo7Te12-1) | -0.11 eV/atom |
| Mo2Te6 (2MoTe3-1) | -0.05 eV/atom |
| Mo2Te2 (2MoTe-1) | -0.03 eV/atom |
| Mo2Te2 (2MoTe-2) | 0.07 eV/atom |
| Mo2Te2 (2MoTe-3) | 0.09 eV/atom |
| Mo2Te2 (2MoTe-4) | 0.09 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2 (2Te-2) | 0.29 eV/atom |
| MoTe2 (1MoTe2-3) | 0.34 eV/atom |
| Mo2Te2 (2MoTe-5) | 0.41 eV/atom |
| Mo2Te4 (2MoTe2-2) | 0.52 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 140.72 | 24.61 | -0.01 |
| yy | 24.41 | 140.89 | -0.04 |
| xy | -0.01 | -0.03 | 116.66 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 116.30 N/m |
| Eigenvalue 1 | 116.66 N/m |
| Eigenvalue 2 | 165.32 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.024 |
| Direct band gap (PBE) | 0.024 |
| Valence band maximum wrt. vacuum (PBE) | -4.052 |
| Conduction band minimum wrt. vacuum (PBE) | -4.028 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 0.55 |
| 1 | Te | -0.33 |
| 2 | Te | -0.28 |
| 3 | Mo | 0.55 |
| 4 | Te | -0.27 |
| 5 | Te | -0.35 |
| 6 | Mo | 0.55 |
| 7 | Te | -0.33 |
| 8 | Te | -0.28 |
| 9 | Mo | 0.55 |
| 10 | Te | -0.27 |
| 11 | Te | -0.35 |
| 12 | Mo | 0.55 |
| 13 | Te | -0.33 |
| 14 | Te | -0.28 |
| 15 | Mo | 0.55 |
| 16 | Te | -0.27 |
| 17 | Te | -0.35 |
| 18 | Mo | 0.40 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Mo7Te12-1 |
| Number of atoms | 19 |
| Number of species | 2 |
| Formula | Mo7Te12 |
| Reduced formula | Mo7Te12 |
| Stoichiometry | A7B12 |
| Unit cell area [Å2] | 33.127 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Mo7Te12/Mo7Te12-fdbf2a15da36 |
| Old uid | Mo7Te12-60e3a742e133 |
| Space group (bulk in AA-stacking) | P31m |
| Space group number (bulk in AA-stacking) | 157 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 10.802 |
| Structure origin | Americo23_ic |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.024 |
| Direct band gap (PBE) [eV] | 0.024 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.107 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.040 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.052 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.028 |
| Dynamically stable | Unknown |
| Energy [eV] | -118.890 |
| 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] | 0.190 |
| Heat of formation [eV/atom] | -0.106 |
