| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.396 |
| Heat of formation [eV/atom] | -0.067 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 10.944 |
| Thickness [Å] | 4.170 |
| Pt2S2 (2PtS-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.07 |
| Energy above convex hull [eV/atom] | 0.40 |
| 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] | -0.10 |
| Cij (N/m) | xx | yy | xy |
| xx | 79.13 | 37.40 | -0.03 |
| yy | 38.69 | 78.58 | -0.00 |
| xy | -0.01 | -0.03 | 42.11 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 40.82 N/m |
| Eigenvalue 1 | 42.11 N/m |
| Eigenvalue 2 | 116.89 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.987 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.14 |
| 1 | S | -0.14 |
| 2 | Pt | 0.14 |
| 3 | Pt | 0.14 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 18.543 |
| Interband polarizability (y) [Å] | 17.146 |
| Interband polarizability (z) [Å] | 0.742 |
| Plasma frequency (x) [eV Å0.5] | 9.380 |
| Plasma frequency (y) [eV Å0.5] | 9.409 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtS-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2S2 |
| Reduced formula | PtS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 10.944 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/PtS/Pt2S2-5304a701ec52 |
| Old uid | Pt2S2-5304a701ec52 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 4.170 |
| 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] | 4.669 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.987 |
| minhessianeig | -0.098 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 18.543 |
| Interband polarizability (y) [Å] | 17.146 |
| Interband polarizability (z) [Å] | 0.742 |
| Plasma frequency (x) [eV Å0.5] | 9.380 |
| Plasma frequency (y) [eV Å0.5] | 9.409 |
| Energy [eV] | -21.133 |
| 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] | 0.396 |
| Heat of formation [eV/atom] | -0.067 |
