| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.265 |
| Heat of formation [eV/atom] | -0.096 |
| 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 | Pt2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 12.058 |
| Thickness [Å] | 4.198 |
| Pt2Se2 (2PtSe-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.26 |
| Monolayers from C2DB | |
|---|---|
| PtSe2 (1PtSe2-1) | -0.41 eV/atom |
| Pt2Se4 (2PtSe2-1) | -0.31 eV/atom |
| Pt2Se2 (2PtSe-1) | -0.17 eV/atom |
| Pt2Se6 (2PtSe3-1) | -0.13 eV/atom |
| Pt2Se2, (2PtSe-2) | -0.10 eV/atom |
| PtSe2 (1PtSe2-2) | 0.04 eV/atom |
| Pt2Se2 (2PtSe-3) | 0.07 eV/atom |
| Pt2Se2 (2PtSe-4) | 0.07 eV/atom |
| Pt2Se2 (2PtSe-5) | 0.12 eV/atom |
| PtSe2 (1PtSe2-3) | 0.13 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.67 |
| Cij (N/m) | xx | yy | xy |
| xx | 57.97 | 26.36 | -0.04 |
| yy | 26.49 | 58.16 | -0.01 |
| xy | 0.00 | -0.03 | 35.81 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 31.64 N/m |
| Eigenvalue 1 | 35.81 N/m |
| Eigenvalue 2 | 84.49 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.595 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | 0.07 |
| 1 | Se | 0.07 |
| 2 | Pt | -0.07 |
| 3 | Pt | -0.07 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 20.030 |
| Interband polarizability (y) [Å] | 22.042 |
| Interband polarizability (z) [Å] | 0.677 |
| Plasma frequency (x) [eV Å0.5] | 9.324 |
| Plasma frequency (y) [eV Å0.5] | 9.348 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtSe-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Se2 |
| Reduced formula | PtSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 12.058 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/PtSe/Pt2Se2-9b8a06f077c8 |
| Old uid | Pt2Se2-9b8a06f077c8 |
| 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] | 4.198 |
| 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] | 4.529 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.595 |
| minhessianeig | -0.671 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 20.030 |
| Interband polarizability (y) [Å] | 22.042 |
| Interband polarizability (z) [Å] | 0.677 |
| Plasma frequency (x) [eV Å0.5] | 9.324 |
| Plasma frequency (y) [eV Å0.5] | 9.348 |
| Energy [eV] | -20.058 |
| 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] | 0.265 |
| Heat of formation [eV/atom] | -0.096 |
