| Structure info | |
|---|---|
| Layer group | p4/mmm |
| Layer group number | 61 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.194 |
| Heat of formation [eV/atom] | -0.167 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 61 |
| Layer group | p4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Space group (bulk in AA-stacking) | P4/mmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.743 |
| Thickness [Å] | 3.218 |
| Pt2Se2 (2PtSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.17 |
| Energy above convex hull [eV/atom] | 0.19 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 83.75 | 30.58 | 0.00 |
| yy | 30.60 | 83.72 | 0.00 |
| xy | 0.00 | 0.00 | 50.04 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 50.04 N/m |
| Eigenvalue 1 | 53.15 N/m |
| Eigenvalue 2 | 114.33 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.378 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.03 |
| 1 | Se | -0.03 |
| 2 | Pt | 0.03 |
| 3 | Se | -0.03 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 8.763 |
| Interband polarizability (y) [Å] | 8.658 |
| Interband polarizability (z) [Å] | 0.451 |
| Plasma frequency (x) [eV Å0.5] | 7.709 |
| Plasma frequency (y) [eV Å0.5] | 7.716 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 75. | 1 |
| Mode 3 | 101.9 | 2 |
| Mode 4 | 105.6 | 2 |
| Mode 5 | 203.1 | 1 |
| Mode 6 | 218.3 | 2 |
| Mode 7 | 236.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtSe-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Se2 |
| Reduced formula | PtSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.743 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/PtSe/Pt2Se2-df884a929ea9 |
| Old uid | Pt2Se2-df884a929ea9 |
| Space group (bulk in AA-stacking) | P4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 61 |
| Layer group | p4/mmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.218 |
| 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] | 3.651 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.378 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 8.763 |
| Interband polarizability (y) [Å] | 8.658 |
| Interband polarizability (z) [Å] | 0.451 |
| Plasma frequency (x) [eV Å0.5] | 7.709 |
| Plasma frequency (y) [eV Å0.5] | 7.716 |
| Energy [eV] | -20.341 |
| 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] | 0.194 |
| Heat of formation [eV/atom] | -0.167 |
