| Structure info | |
|---|---|
| Layer group | p4/mbm |
| Layer group number | 63 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.819 |
| Heat of formation [eV/atom] | 0.518 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 63 |
| Layer group | p4/mbm |
| Space group number (bulk in AA-stacking) | 127 |
| Space group (bulk in AA-stacking) | P4/mbm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mo2Te4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 48.350 |
| Thickness [Å] | 0.002 |
| Mo2Te4 (2MoTe2-2) | |
|---|---|
| Heat of formation [eV/atom] | 0.52 |
| Energy above convex hull [eV/atom] | 0.82 |
| 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 | 76.77 | 23.36 | 0.01 |
| yy | 23.42 | 76.89 | 0.01 |
| xy | 0.00 | 0.00 | 59.57 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 53.44 N/m |
| Eigenvalue 1 | 59.57 N/m |
| Eigenvalue 2 | 100.22 N/m |
| Total magnetic moment [μB] | 4.093 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -3.703 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -3.708 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 38.060 |
| Single-ion anisotropy (out-of-plane) [meV] | 3.404 |
| Anisotropic exchange (out-of-plane) [meV] | 0.083 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mo | 1.772 | 0.002 |
| 1 | Mo | 1.772 | 0.002 |
| 2 | Te | -0.098 | -0.003 |
| 3 | Te | -0.098 | -0.002 |
| 4 | Te | -0.098 | -0.003 |
| 5 | Te | -0.098 | -0.002 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.594 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 0.62 |
| 1 | Mo | 0.62 |
| 2 | Te | -0.30 |
| 3 | Te | -0.30 |
| 4 | Te | -0.32 |
| 5 | Te | -0.32 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 18.927 |
| Interband polarizability (y) [Å] | 18.635 |
| Interband polarizability (z) [Å] | 0.235 |
| Plasma frequency (x) [eV Å0.5] | 2.464 |
| Plasma frequency (y) [eV Å0.5] | 2.523 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MoTe2-2 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Mo2Te4 |
| Reduced formula | MoTe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 48.350 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoTe2/Mo2Te4-d5dc8e69c7bd |
| Old uid | Mo2Te4-d5dc8e69c7bd |
| Space group (bulk in AA-stacking) | P4/mbm |
| Space group number (bulk in AA-stacking) | 127 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 63 |
| Layer group | p4/mbm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 0.002 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.433 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.594 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 18.927 |
| Interband polarizability (y) [Å] | 18.635 |
| Interband polarizability (z) [Å] | 0.235 |
| Plasma frequency (x) [eV Å0.5] | 2.464 |
| Plasma frequency (y) [eV Å0.5] | 2.523 |
| Energy [eV] | -32.116 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 4.093 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -3.703 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -3.708 |
| Nearest neighbor exchange coupling [meV] | 38.060 |
| Anisotropic exchange (out-of-plane) [meV] | 0.083 |
| Single-ion anisotropy (out-of-plane) [meV] | 3.404 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 4 |
| Energy above convex hull [eV/atom] | 0.819 |
| Heat of formation [eV/atom] | 0.518 |
