| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.040 |
| Heat of formation [eV/atom] | -0.217 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.005 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2Br6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 39.163 |
| Thickness [Å] | 2.842 |
| Pt2Br6 (2PtBr3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.22 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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] | -4.14 |
| Cij (N/m) | xx | yy | xy |
| xx | -9.96 | 36.65 | -0.21 |
| yy | 40.44 | -9.21 | -0.71 |
| xy | 0.00 | -0.00 | -74.63 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -74.63 N/m |
| Eigenvalue 1 | -48.08 N/m |
| Eigenvalue 2 | 28.91 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 1.979 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.426 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.438 |
| Heisenberg model | Value |
|---|---|
| Nearest neighbor exchange coupling [meV] | 59.497 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.323 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Pt | 0.502 | 0.194 |
| 1 | Pt | 0.502 | 0.194 |
| 2 | Br | 0.108 | -0.004 |
| 3 | Br | 0.108 | -0.004 |
| 4 | Br | 0.108 | -0.004 |
| 5 | Br | 0.108 | -0.004 |
| 6 | Br | 0.108 | -0.004 |
| 7 | Br | 0.108 | -0.004 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.005 |
| Direct band gap (PBE) | 0.005 |
| Valence band maximum wrt. vacuum (PBE) | -5.249 |
| Conduction band minimum wrt. vacuum (PBE) | -5.244 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.48 |
| 1 | Pt | 0.48 |
| 2 | Br | -0.16 |
| 3 | Br | -0.16 |
| 4 | Br | -0.16 |
| 5 | Br | -0.16 |
| 6 | Br | -0.16 |
| 7 | Br | -0.16 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 52.941 |
| Interband polarizability (y) [Å] | 52.941 |
| Interband polarizability (z) [Å] | 0.399 |
| Plasma frequency (x) [eV Å0.5] | 1.167 |
| Plasma frequency (y) [eV Å0.5] | 1.167 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtBr3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Pt2Br6 |
| Reduced formula | PtBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 39.163 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtBr3/Pt2Br6-52ad72865776 |
| Old uid | Pt2Br6-52ad72865776 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.842 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.005 |
| Direct band gap (PBE) [eV] | 0.005 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.829 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.246 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.249 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.244 |
| minhessianeig | -4.137 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 52.941 |
| Interband polarizability (y) [Å] | 52.941 |
| Interband polarizability (z) [Å] | 0.399 |
| Plasma frequency (x) [eV Å0.5] | 1.167 |
| Plasma frequency (y) [eV Å0.5] | 1.167 |
| Energy [eV] | -23.949 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.979 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.426 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.438 |
| Nearest neighbor exchange coupling [meV] | 59.497 |
| Anisotropic exchange (out-of-plane) [meV] | 0.323 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Energy above convex hull [eV/atom] | 0.040 |
| Heat of formation [eV/atom] | -0.217 |
