| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.578 |
| Heat of formation [eV/atom] | 0.309 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PtBr2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.968 |
| Thickness [Å] | 3.267 |
| PtBr2 (1PtBr2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.31 |
| Energy above convex hull [eV/atom] | 0.58 |
| Monolayers from C2DB | |
|---|---|
| Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
| Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
| Br2Pt2 (2BrPt-1) | -0.23 eV/atom |
| Pt2Br6 (2PtBr3-1) | -0.22 eV/atom |
| PtBr2 (1PtBr2-1) | 0.02 eV/atom |
| Pt2Br6 (2PtBr3-2) | 0.06 eV/atom |
| PtBr2 (1PtBr2-2) | 0.14 eV/atom |
| Br2Pt2 (2BrPt-2) | 0.28 eV/atom |
| PtBr2, (1PtBr2-3) | 0.31 eV/atom |
| Br2Pt2 (2BrPt-3) | 0.39 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -10.00 |
| Cij (N/m) | xx | yy | xy |
| xx | -9.14 | 69.61 | -0.01 |
| yy | 100.51 | -57.02 | -0.02 |
| xy | 0.00 | 0.00 | -384.22 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -384.22 N/m |
| Eigenvalue 1 | -120.08 N/m |
| Eigenvalue 2 | 53.93 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.253 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.33 |
| 1 | Br | -0.16 |
| 2 | Br | -0.16 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 23.986 |
| Interband polarizability (y) [Å] | 23.986 |
| Interband polarizability (z) [Å] | 0.532 |
| Plasma frequency (x) [eV Å0.5] | 4.662 |
| Plasma frequency (y) [eV Å0.5] | 4.662 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtBr2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtBr2 |
| Reduced formula | PtBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.968 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtBr2/PtBr2-26c12955c1bb |
| Old uid | PtBr2-26c12955c1bb |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.267 |
| 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] | 3.403 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.253 |
| minhessianeig | -10.003 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 23.986 |
| Interband polarizability (y) [Å] | 23.986 |
| Interband polarizability (z) [Å] | 0.532 |
| Plasma frequency (x) [eV Å0.5] | 4.662 |
| Plasma frequency (y) [eV Å0.5] | 4.662 |
| Energy [eV] | -8.595 |
| 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] | 0.578 |
| Heat of formation [eV/atom] | 0.309 |
