| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.593 |
| Heat of formation [eV/atom] | 0.199 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PtS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 10.553 |
| Thickness [Å] | 2.777 |
| PtS2 (1PtS2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.20 |
| Energy above convex hull [eV/atom] | 0.59 |
| Monolayers from C2DB | |
|---|---|
| PtS2 (1PtS2-1) | -0.39 eV/atom |
| Pt2S4 (2PtS2-1) | -0.34 eV/atom |
| Pt2S2 (2PtS-1) | -0.15 eV/atom |
| Pt2S2 (2PtS-2) | -0.13 eV/atom |
| Pt2S2 (2PtS-3) | -0.07 eV/atom |
| Pt2S8 (2PtS4-1) | -0.05 eV/atom |
| Pt2S8 (2PtS4-2) | -0.02 eV/atom |
| Pt2S2 (2PtS-4) | 0.03 eV/atom |
| Pt2S2 (2PtS-5) | 0.03 eV/atom |
| Pt2S2 (2PtS-6) | 0.08 eV/atom |
| PtS2 (1PtS2-2) | 0.20 eV/atom |
| PtS2, (1PtS2-3) | 0.20 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.44 |
| Cij (N/m) | xx | yy | xy |
| xx | -5.86 | 70.23 | -0.26 |
| yy | 42.96 | 5.32 | -0.15 |
| xy | 0.00 | 0.00 | -64.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -64.77 N/m |
| Eigenvalue 1 | -55.49 N/m |
| Eigenvalue 2 | 54.95 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.115 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.35 |
| 1 | S | -0.17 |
| 2 | S | -0.18 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 17.945 |
| Interband polarizability (y) [Å] | 17.945 |
| Interband polarizability (z) [Å] | 1.397 |
| Plasma frequency (x) [eV Å0.5] | 7.533 |
| Plasma frequency (y) [eV Å0.5] | 7.533 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtS2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtS2 |
| Reduced formula | PtS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 10.553 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtS2/PtS2-154711578545 |
| Old uid | PtS2-154711578545 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.777 |
| 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] | 3.753 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.115 |
| minhessianeig | -0.443 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 17.945 |
| Interband polarizability (y) [Å] | 17.945 |
| Interband polarizability (z) [Å] | 1.397 |
| Plasma frequency (x) [eV Å0.5] | 7.533 |
| Plasma frequency (y) [eV Å0.5] | 7.533 |
| Energy [eV] | -13.914 |
| 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] | 0.593 |
| Heat of formation [eV/atom] | 0.199 |
