| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.224 |
| Heat of formation [eV/atom] | -0.029 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mo2Te2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.171 |
| Thickness [Å] | 3.872 |
| Mo2Te2 (2MoTe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.03 |
| Energy above convex hull [eV/atom] | 0.22 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 61.28 | 75.05 | 0.00 |
| yy | 75.05 | 61.28 | 0.00 |
| xy | 0.00 | 0.00 | 34.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -13.78 N/m |
| Eigenvalue 1 | 34.95 N/m |
| Eigenvalue 2 | 136.33 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.740 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 0.41 |
| 1 | Mo | 0.31 |
| 2 | Te | -0.36 |
| 3 | Te | -0.36 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 18.679 |
| Interband polarizability (y) [Å] | 17.528 |
| Interband polarizability (z) [Å] | 0.596 |
| Plasma frequency (x) [eV Å0.5] | 6.361 |
| Plasma frequency (y) [eV Å0.5] | 6.381 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 66.1 | 2 |
| Mode 3 | 179.5 | 3 |
| Mode 4 | 221.8 | 2 |
| Mode 5 | 241.9 | 1 |
| Mode 6 | 276.6 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MoTe-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Mo2Te2 |
| Reduced formula | MoTe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.171 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/MoTe/Mo2Te2-97df80e1bcd4 |
| Old uid | Mo2Te2-97df80e1bcd4 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.872 |
| 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] | 4.381 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.740 |
| minhessianeig | -0.000 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 18.679 |
| Interband polarizability (y) [Å] | 17.528 |
| Interband polarizability (z) [Å] | 0.596 |
| Plasma frequency (x) [eV Å0.5] | 6.361 |
| Plasma frequency (y) [eV Å0.5] | 6.381 |
| Energy [eV] | -28.929 |
| 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] | 0.224 |
| Heat of formation [eV/atom] | -0.029 |
