| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.504 |
| Heat of formation [eV/atom] | 0.276 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| 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 | Pt2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.034 |
| Thickness [Å] | 5.124 |
| Br2Pt2 (2BrPt-2) | |
|---|---|
| Heat of formation [eV/atom] | 0.28 |
| Energy above convex hull [eV/atom] | 0.50 |
| Monolayers from C2DB | |
|---|---|
| Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
| Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
| Pt2Br2 (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 |
| Pt2Br2, (2BrPt-2) | 0.28 eV/atom |
| PtBr2 (1PtBr2-3) | 0.31 eV/atom |
| Pt2Br2 (2BrPt-3) | 0.39 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.51 |
| Cij (N/m) | xx | yy | xy |
| xx | 69.86 | 25.11 | -338.52 |
| yy | 25.40 | 69.57 | -336.20 |
| xy | -0.08 | 0.43 | 41.17 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 43.06 N/m |
| Eigenvalue 1 | 44.90 N/m |
| Eigenvalue 2 | 92.64 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.001 |
| Fermi level wrt. vacuum | -5.096 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.19 |
| 1 | Br | -0.19 |
| 2 | Pt | 0.19 |
| 3 | Pt | 0.19 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrPt-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Br2 |
| Reduced formula | PtBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.034 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrPt/Br2Pt2-8f861cd4977c |
| Old uid | Br2Pt2-8f861cd4977c |
| 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] | 5.124 |
| Miscellaneous details | |
|---|---|
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.801 |
| Fermi level wrt. vacuum [eV] | -5.096 |
| Vacuum level shift [eV] | -0.001 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -1.509 |
| Dynamically stable | No |
| Energy [eV] | -14.773 |
| 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] | 0.504 |
| Heat of formation [eV/atom] | 0.276 |
