| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.017 |
| Heat of formation [eV/atom] | -0.251 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.880 |
| Band gap (HSE06) [eV] | 2.118 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2Br4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 31.575 |
| Thickness [Å] | 2.618 |
| Pt2Br4 (2PtBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.25 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 6.85 | 9.31 | 0.20 |
| yy | 7.71 | 35.34 | 0.27 |
| xy | -0.17 | -0.01 | 16.86 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.52 N/m |
| Eigenvalue 1 | 16.86 N/m |
| Eigenvalue 2 | 37.67 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.880 |
| Direct band gap (PBE) | 1.089 |
| Valence band maximum wrt. vacuum (PBE) | -5.454 |
| Conduction band minimum wrt. vacuum (PBE) | -4.574 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.118 |
| Direct band gap (HSE06) | 2.330 |
| Valence band maximum wrt. vacuum (HSE06) | -6.468 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.350 |
| ZBrij | ux | uy | uz |
| Px | -0.23 | 0.48 | 0.14 |
| Py | 0.42 | -0.34 | -0.24 |
| Pz | 0.03 | -0.00 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | -0.24 | 0.48 | 0.14 |
| Py | 0.42 | -0.34 | -0.24 |
| Pz | 0.03 | -0.00 | -0.02 |
| ZPtij | ux | uy | uz |
| Px | 0.49 | 0.15 | 0.71 |
| Py | 0.54 | 0.66 | 0.48 |
| Pz | 0.25 | -0.00 | 0.03 |
| ZBrij | ux | uy | uz |
| Px | -0.25 | -0.48 | -0.14 |
| Py | -0.43 | -0.33 | -0.24 |
| Pz | -0.03 | 0.00 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | -0.25 | -0.48 | -0.14 |
| Py | -0.43 | -0.32 | -0.24 |
| Pz | -0.03 | 0.00 | -0.02 |
| ZPtij | ux | uy | uz |
| Px | 0.48 | -0.15 | -0.70 |
| Py | -0.54 | 0.67 | 0.49 |
| Pz | -0.25 | 0.00 | 0.04 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.16 |
| 1 | Br | -0.16 |
| 2 | Br | -0.16 |
| 3 | Br | -0.16 |
| 4 | Pt | 0.32 |
| 5 | Pt | 0.32 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.071 |
| Interband polarizability (y) [Å] | 3.146 |
| Interband polarizability (z) [Å] | 0.306 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.07 |
| Phonons only (y) | 0.08 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 2.14 |
| Total (phonons + electrons) (y) | 3.22 |
| Total (phonons + electrons) (z) | 0.31 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtBr2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Pt2Br4 |
| Reduced formula | PtBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 31.575 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PtBr2/Pt2Br4-1fb9a00f5654 |
| Old uid | Pt2Br4-0a0d810840f6 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.618 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.880 |
| Direct band gap (PBE) [eV] | 1.089 |
| gap_dir_nosoc | 1.216 |
| Vacuum level [eV] | 2.608 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.014 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.454 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.574 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.118 |
| Direct band gap (HSE06) [eV] | 2.330 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.409 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.468 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.350 |
| Interband polarizability (x) [Å] | 2.071 |
| Interband polarizability (y) [Å] | 3.146 |
| Interband polarizability (z) [Å] | 0.306 |
| Static polarizability (phonons) (x) [Å] | 0.070 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.141 |
| Static polarizability (phonons) (y) [Å] | 0.078 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.224 |
| Static polarizability (phonons) (z) [Å] | 0.006 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.313 |
| Energy [eV] | -20.555 |
| 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] | 0.017 |
| Heat of formation [eV/atom] | -0.251 |
