| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.269 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.302 |
| Band gap (HSE06) [eV] | 2.538 |
| 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 | Pt4Br8 |
| Stoichiometry | AB2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 60.628 |
| Thickness [Å] | 5.353 |
| Pt4Br8 (4PtBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.27 |
| 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 |
| 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 | 18.55 | 2.04 | -0.02 |
| yy | 2.12 | 2.71 | -0.00 |
| xy | -0.01 | -0.00 | 8.37 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.44 N/m |
| Eigenvalue 1 | 8.37 N/m |
| Eigenvalue 2 | 18.82 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.302 |
| Direct band gap (PBE) | 1.303 |
| Valence band maximum wrt. vacuum (PBE) | -5.737 |
| Conduction band minimum wrt. vacuum (PBE) | -4.435 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.538 |
| Direct band gap (HSE06) | 2.542 |
| Valence band maximum wrt. vacuum (HSE06) | -6.748 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.210 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.36 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.500, 0.499] |
| Warping parameter | -0.052 |
| Barrier height | > 2.0 meV |
| Distance to barrier | > 0.00932 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 3.23 m0 |
| Max eff. mass | 16.27 m0 |
| DOS eff. mass | 7.66 m0 |
| Crystal coordinates | [0.499, 0.313] |
| Warping parameter | 0.005 |
| Barrier height | > 0.6 meV |
| Distance to barrier | > 0.00932 Å-1 |
| ZBrij | ux | uy | uz |
| Px | -0.40 | -0.02 | -0.15 |
| Py | 0.24 | -0.06 | 0.45 |
| Pz | -0.03 | 0.06 | -0.06 |
| ZBrij | ux | uy | uz |
| Px | -0.40 | 0.02 | -0.15 |
| Py | -0.24 | -0.06 | -0.45 |
| Pz | -0.03 | -0.06 | -0.06 |
| ZBrij | ux | uy | uz |
| Px | 0.03 | 0.18 | 0.11 |
| Py | 0.65 | -0.36 | -0.18 |
| Pz | 0.00 | -0.05 | -0.07 |
| ZPtij | ux | uy | uz |
| Px | 0.37 | -0.35 | 0.04 |
| Py | -0.25 | 0.41 | 1.16 |
| Pz | 0.03 | 0.30 | 0.13 |
| ZBrij | ux | uy | uz |
| Px | 0.03 | 0.18 | 0.11 |
| Py | 0.65 | -0.36 | -0.18 |
| Pz | 0.00 | -0.05 | -0.07 |
| ZPtij | ux | uy | uz |
| Px | 0.37 | -0.35 | 0.04 |
| Py | -0.25 | 0.41 | 1.16 |
| Pz | 0.03 | 0.30 | 0.13 |
| ZBrij | ux | uy | uz |
| Px | -0.40 | -0.02 | -0.15 |
| Py | 0.24 | -0.06 | 0.45 |
| Pz | -0.03 | 0.06 | -0.06 |
| ZBrij | ux | uy | uz |
| Px | 0.03 | -0.18 | 0.11 |
| Py | -0.65 | -0.36 | 0.18 |
| Pz | 0.00 | 0.05 | -0.07 |
| ZPtij | ux | uy | uz |
| Px | 0.37 | 0.35 | 0.04 |
| Py | 0.25 | 0.41 | -1.16 |
| Pz | 0.03 | -0.30 | 0.13 |
| ZBrij | ux | uy | uz |
| Px | -0.40 | 0.02 | -0.15 |
| Py | -0.24 | -0.06 | -0.45 |
| Pz | -0.03 | -0.06 | -0.06 |
| ZBrij | ux | uy | uz |
| Px | 0.03 | -0.18 | 0.11 |
| Py | -0.65 | -0.36 | 0.18 |
| Pz | 0.00 | 0.05 | -0.07 |
| ZPtij | ux | uy | uz |
| Px | 0.37 | 0.35 | 0.04 |
| Py | 0.25 | 0.41 | -1.16 |
| Pz | 0.03 | -0.30 | 0.13 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4PtBr2-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Pt4Br8 |
| Reduced formula | PtBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 60.628 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PtBr2/Pt4Br8-4ac6d3909f26 |
| Old uid | Pt4Br8-92661a6912ae |
| 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] | 5.353 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 1.302 |
| Direct band gap (PBE) [eV] | 1.303 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 1.542 |
| Vacuum level [eV] | 1.336 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.086 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.737 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.435 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.538 |
| Direct band gap (HSE06) [eV] | 2.542 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.479 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.748 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.210 |
| Energy [eV] | -41.316 |
| 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] | -0.269 |
