| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.483 |
| Heat of formation [eV/atom] | 0.123 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Band gap (HSE06) [eV] | 0.044 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.547 |
| Thickness [Å] | 3.311 |
| Pt2Se2 (2PtSe-5) | |
|---|---|
| Heat of formation [eV/atom] | 0.12 |
| Energy above convex hull [eV/atom] | 0.48 |
| 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] | -6.78 |
| Cij (N/m) | xx | yy | xy |
| xx | -16.48 | 6.81 | 0.33 |
| yy | 6.04 | -15.99 | 0.33 |
| xy | 0.00 | 0.00 | -8.67 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -22.65 N/m |
| Eigenvalue 1 | -9.81 N/m |
| Eigenvalue 2 | -8.67 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.416 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.044 |
| Direct band gap (HSE06) | 0.082 |
| Valence band maximum wrt. vacuum (HSE06) | -4.719 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.676 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | -0.02 |
| 1 | Pt | -0.02 |
| 2 | Se | 0.02 |
| 3 | Se | 0.02 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 29.532 |
| Interband polarizability (y) [Å] | 29.364 |
| Interband polarizability (z) [Å] | 0.930 |
| Plasma frequency (x) [eV Å0.5] | 4.894 |
| Plasma frequency (y) [eV Å0.5] | 5.197 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtSe-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Se2 |
| Reduced formula | PtSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.547 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/PtSe/Pt2Se2-9a01db324af3 |
| Old uid | Pt2Se2-9a01db324af3 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.311 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Miscellaneous details | |
|---|---|
| Vacuum level [eV] | 3.706 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.416 |
| minhessianeig | -6.778 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.044 |
| Direct band gap (HSE06) [eV] | 0.082 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.717 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.719 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.676 |
| Interband polarizability (x) [Å] | 29.532 |
| Interband polarizability (y) [Å] | 29.364 |
| Interband polarizability (z) [Å] | 0.930 |
| Plasma frequency (x) [eV Å0.5] | 4.894 |
| Plasma frequency (y) [eV Å0.5] | 5.197 |
| Energy [eV] | -19.183 |
| 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] | 0.483 |
| Heat of formation [eV/atom] | 0.123 |
