| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.310 |
| Heat of formation [eV/atom] | -0.039 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PdTe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.958 |
| Thickness [Å] | 4.397 |
| PdTe2 (1PdTe2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.04 |
| Energy above convex hull [eV/atom] | 0.31 |
| Monolayers from C2DB | |
|---|---|
| PdTe2 (1PdTe2-1) | -0.26 eV/atom |
| Pd2Te4 (2PdTe2-1) | -0.26 eV/atom |
| Pd2Te2 (2PdTe-1) | -0.25 eV/atom |
| Pd2Te2 (2PdTe-2) | -0.24 eV/atom |
| Pd2Te2 (2PdTe-3) | -0.17 eV/atom |
| Pd2Te6 (2PdTe3-1) | -0.15 eV/atom |
| PdTe2 (1PdTe2-2) | -0.12 eV/atom |
| Pd2Te6 (2PdTe3-2) | -0.12 eV/atom |
| PdTe2, (1PdTe2-3) | -0.04 eV/atom |
| Pd2Te2 (2PdTe-4) | 0.04 eV/atom |
| Pd2Te2 (2PdTe-5) | 0.05 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2 (2Te-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.36 |
| Cij (N/m) | xx | yy | xy |
| xx | 66.60 | 9.29 | 0.00 |
| yy | 9.20 | 66.90 | 0.00 |
| xy | 0.00 | 0.00 | 2.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.45 N/m |
| Eigenvalue 1 | 57.51 N/m |
| Eigenvalue 2 | 76.00 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.512 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pd | -0.13 |
| 1 | Te | 0.06 |
| 2 | Te | 0.06 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 167.391 |
| Interband polarizability (y) [Å] | 169.853 |
| Interband polarizability (z) [Å] | 0.584 |
| Plasma frequency (x) [eV Å0.5] | 14.890 |
| Plasma frequency (y) [eV Å0.5] | 14.947 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PdTe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PdTe2 |
| Reduced formula | PdTe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.958 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdTe2/PdTe2-6acd0d2bda8b |
| Old uid | PdTe2-6acd0d2bda8b |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 4.397 |
| 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] | 4.762 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.512 |
| minhessianeig | -1.364 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 167.391 |
| Interband polarizability (y) [Å] | 169.853 |
| Interband polarizability (z) [Å] | 0.584 |
| Plasma frequency (x) [eV Å0.5] | 14.890 |
| Plasma frequency (y) [eV Å0.5] | 14.947 |
| Energy [eV] | -10.348 |
| 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] | 0.310 |
| Heat of formation [eV/atom] | -0.039 |
