| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.321 |
| Heat of formation [eV/atom] | 0.064 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 79 |
| Layer group | p-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Space group (bulk in AA-stacking) | P-62m |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Pt2Br6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 42.514 |
| Thickness [Å] | 3.294 |
| Pt2Br6 (2PtBr3-2) | |
|---|---|
| Heat of formation [eV/atom] | 0.06 |
| Energy above convex hull [eV/atom] | 0.32 |
| 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] | -5.45 |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 1.072 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -4.841 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.818 |
| Heisenberg model | Value |
|---|---|
| Nearest neighbor exchange coupling [meV] | -8.907 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.006 |
| 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 | 0.268 | 0.057 |
| 1 | Pt | 0.268 | 0.057 |
| 2 | Br | 0.059 | -0.005 |
| 3 | Br | 0.059 | -0.005 |
| 4 | Br | 0.059 | -0.005 |
| 5 | Br | 0.059 | -0.005 |
| 6 | Br | 0.059 | -0.005 |
| 7 | Br | 0.059 | -0.005 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.677 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.42 |
| 1 | Pt | 0.42 |
| 2 | Br | -0.14 |
| 3 | Br | -0.14 |
| 4 | Br | -0.14 |
| 5 | Br | -0.14 |
| 6 | Br | -0.14 |
| 7 | Br | -0.14 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 75.977 |
| Interband polarizability (y) [Å] | 75.977 |
| Interband polarizability (z) [Å] | 0.690 |
| Plasma frequency (x) [eV Å0.5] | 3.189 |
| Plasma frequency (y) [eV Å0.5] | 3.189 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtBr3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Pt2Br6 |
| Reduced formula | PtBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 42.514 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtBr3/Pt2Br6-3d465b394d27 |
| Old uid | Pt2Br6-3d465b394d27 |
| Space group (bulk in AA-stacking) | P-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 79 |
| Layer group | p-62m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.294 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.518 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.677 |
| minhessianeig | -5.451 |
| Dynamically stable | Unknown |
| Interband polarizability (x) [Å] | 75.977 |
| Interband polarizability (y) [Å] | 75.977 |
| Interband polarizability (z) [Å] | 0.690 |
| Plasma frequency (x) [eV Å0.5] | 3.189 |
| Plasma frequency (y) [eV Å0.5] | 3.189 |
| Energy [eV] | -21.704 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.072 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -4.841 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.818 |
| Nearest neighbor exchange coupling [meV] | -8.907 |
| Anisotropic exchange (out-of-plane) [meV] | -0.006 |
| 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] | 0.321 |
| Heat of formation [eV/atom] | 0.064 |
