| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.228 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 1.177 |
| Band gap (HSE) [eV] | 1.663 |
| 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] | 12.219 |
| Thickness [Å] | 4.335 |
| Br2Pt2 (2BrPt-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.23 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.95 | 0.98 | -0.00 |
| M | -0.80 | -0.59 | -0.21 |
| K | -2.33 | -2.28 | -0.01 |
| kVBM | 0.95 | 0.98 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -2.32 | -2.14 | -0.43 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.44 | -1.42 | -0.01 |
| M | -1.78 | -2.15 | 0.19 |
| K | -4.55 | -4.52 | -0.01 |
| kCBM | -1.37 | -1.16 | -0.43 |
| Cij (N/m) | xx | yy | xy |
| xx | 71.54 | 15.32 | 0.15 |
| yy | 15.65 | 72.62 | 0.14 |
| xy | -0.00 | 0.00 | 53.43 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 53.43 N/m |
| Eigenvalue 1 | 56.59 N/m |
| Eigenvalue 2 | 87.57 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 1.177 |
| Direct band gap | 1.264 |
| VBM wrt. vacuum | -5.295 |
| CBM wrt. vacuum | -4.118 |
| Vacuum level shift | -0.002 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.06 m0 |
| Max eff. mass | 1.06 m0 |
| DOS eff. mass | 1.06 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 80.3 meV |
| Distance to barrier | > 0.0256 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.95 m0 |
| Max eff. mass | 1.23 m0 |
| DOS eff. mass | 1.08 m0 |
| Crystal coordinates | [-0.189, 0.379] |
| Warping parameter | 0.001 |
| Barrier height | > 62.8 meV |
| Distance to barrier | > 0.0256 Å-1 |
| ZBrij | ux | uy | uz |
| Px | -2.66 | -0.00 | -0.00 |
| Py | -0.00 | -2.66 | 0.00 |
| Pz | 0.00 | -0.00 | -0.18 |
| ZPtij | ux | uy | uz |
| Px | 2.66 | -0.00 | 0.00 |
| Py | -0.00 | 2.66 | -0.00 |
| Pz | -0.00 | -0.00 | 0.18 |
| ZBrij | ux | uy | uz |
| Px | -2.66 | -0.00 | -0.00 |
| Py | -0.00 | -2.66 | 0.00 |
| Pz | 0.00 | -0.00 | -0.18 |
| ZPtij | ux | uy | uz |
| Px | 2.67 | 0.00 | 0.00 |
| Py | 0.00 | 2.67 | -0.00 |
| Pz | 0.00 | 0.00 | 0.18 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.18 |
| 1 | Br | -0.18 |
| 2 | Pt | 0.18 |
| 3 | Pt | 0.18 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 9.237 |
| Interband polarizability (y) [Å] | 9.232 |
| Interband polarizability (z) [Å] | 0.465 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 7.52 |
| Phonons only (y) | 7.52 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 16.76 |
| Total (phonons + electrons) (y) | 16.75 |
| Total (phonons + electrons) (z) | 0.48 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrPt-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2Br2 |
| Reduced formula | PtBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 12.219 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/BrPt/Br2Pt2-eb6c4f00a74c |
| Old uid | Br2Pt2-046bb8e1f5ad |
| 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] | 4.335 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 1.177 |
| Direct band gap [eV] | 1.264 |
| gap_dir_nosoc | 1.399 |
| Vacuum level [eV] | 4.271 |
| Fermi level wrt. vacuum [eV] | -4.706 |
| VBM wrt. vacuum [eV] | -5.295 |
| CBM wrt. vacuum [eV] | -4.118 |
| Vacuum level shift [eV] | -0.002 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 1.663 |
| Direct band gap [eV] | 1.771 |
| Fermi level wrt. vacuum [eV] | -5.013 |
| VBM wrt. vacuum [eV] | -5.844 |
| CBM wrt. vacuum [eV] | -4.181 |
| Interband polarizability (x) [Å] | 9.237 |
| Interband polarizability (y) [Å] | 9.232 |
| Interband polarizability (z) [Å] | 0.465 |
| Static polarizability (phonons) (x) [Å] | 7.521 |
| Static polarizability (phonons + electrons) (x) [Å] | 16.758 |
| Static polarizability (phonons) (y) [Å] | 7.523 |
| Static polarizability (phonons + electrons) (y) [Å] | 16.755 |
| Static polarizability (phonons) (z) [Å] | 0.013 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.479 |
| Energy [eV] | -16.789 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.228 |
