| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.620 |
| Heat of formation [eV/atom] | 0.393 |
| 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 | 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 | Pt2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.186 |
| Thickness [Å] | 4.169 |
| Br2Pt2 (2BrPt-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.39 |
| Energy above convex hull [eV/atom] | 0.62 |
| 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] | -9.77 |
| Cij (N/m) | xx | yy | xy |
| xx | 235.99 | 151.71 | -0.00 |
| yy | 153.95 | 235.29 | -0.00 |
| xy | -0.00 | -0.00 | 94.98 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 82.82 N/m |
| Eigenvalue 1 | 94.98 N/m |
| Eigenvalue 2 | 388.47 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -5.322 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.16 |
| 1 | Br | -0.16 |
| 2 | Pt | 0.15 |
| 3 | Pt | 0.15 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrPt-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Br2 |
| Reduced formula | PtBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.186 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrPt/Br2Pt2-8ddbb71aa764 |
| Old uid | Br2Pt2-8ddbb71aa764 |
| 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] | 4.169 |
| 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] | 3.760 |
| Fermi level wrt. vacuum [eV] | -5.322 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -9.773 |
| Dynamically stable | No |
| Energy [eV] | -14.307 |
| 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] | 0.620 |
| Heat of formation [eV/atom] | 0.393 |
