| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.546 |
| Heat of formation [eV/atom] | 0.132 |
| 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 | PtSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.393 |
| Thickness [Å] | 3.467 |
| PtSe2 (1PtSe2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.13 |
| Energy above convex hull [eV/atom] | 0.55 |
| 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] | -6.97 |
| Cij (N/m) | xx | yy | xy |
| xx | 13.99 | 27.05 | -0.00 |
| yy | 27.05 | 13.97 | -0.00 |
| xy | 0.00 | 0.00 | 4.42 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -13.07 N/m |
| Eigenvalue 1 | 4.42 N/m |
| Eigenvalue 2 | 41.03 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.821 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.03 |
| 1 | Se | -0.01 |
| 2 | Se | -0.01 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtSe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtSe2 |
| Reduced formula | PtSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.393 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtSe2/PtSe2-287a7f04fa04 |
| Old uid | PtSe2-287a7f04fa04 |
| 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) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 3.467 |
| 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] | 3.631 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.821 |
| minhessianeig | -6.968 |
| Dynamically stable | No |
| Energy [eV] | -12.923 |
| 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] | 0.546 |
| Heat of formation [eV/atom] | 0.132 |
