| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.171 |
| Heat of formation [eV/atom] | -0.054 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mo2Te6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 22.156 |
| Thickness [Å] | 6.833 |
| Mo2Te6 (2MoTe3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.05 |
| Energy above convex hull [eV/atom] | 0.17 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.57 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.72 | 14.23 | -0.00 |
| yy | 14.83 | 54.38 | -0.00 |
| xy | 0.00 | 0.00 | 9.65 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 9.65 N/m |
| Eigenvalue 1 | 26.22 N/m |
| Eigenvalue 2 | 61.87 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.477 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 0.56 |
| 1 | Mo | 0.56 |
| 2 | Te | -0.20 |
| 3 | Te | -0.20 |
| 4 | Te | -0.18 |
| 5 | Te | -0.19 |
| 6 | Te | -0.18 |
| 7 | Te | -0.17 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 150.085 |
| Interband polarizability (y) [Å] | 75.279 |
| Interband polarizability (z) [Å] | 0.782 |
| Plasma frequency (x) [eV Å0.5] | 4.633 |
| Plasma frequency (y) [eV Å0.5] | 8.693 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MoTe3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Mo2Te6 |
| Reduced formula | MoTe3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 22.156 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/MoTe3/Mo2Te6-7f0738c75d54 |
| Old uid | Mo2Te6-7f0738c75d54 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 6.833 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.453 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.477 |
| minhessianeig | -0.571 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 150.085 |
| Interband polarizability (y) [Å] | 75.279 |
| Interband polarizability (z) [Å] | 0.782 |
| Plasma frequency (x) [eV Å0.5] | 4.633 |
| Plasma frequency (y) [eV Å0.5] | 8.693 |
| Energy [eV] | -42.066 |
| Magnetic | No |
| 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] | 0.171 |
| Heat of formation [eV/atom] | -0.054 |
