| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.293 |
| Heat of formation [eV/atom] | 0.024 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.152 |
| Band gap (HSE06) [eV] | 1.352 |
| 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 | PtBr2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 13.539 |
| Thickness [Å] | 2.822 |
| PtBr2 (1PtBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.02 |
| Energy above convex hull [eV/atom] | 0.29 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.24 | -1.45 | -0.10 |
| M | -1.39 | -2.51 | 0.81 |
| K | -2.40 | -2.49 | -0.11 |
| kVBM | -1.24 | -1.45 | -0.10 |
| xx | yy | xy | |
| Band gap [eV] | -1.73 | -0.24 | -1.19 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.93 | -2.04 | -0.13 |
| M | -5.63 | -3.43 | -2.17 |
| K | -2.72 | -2.56 | -0.14 |
| kCBM | -2.97 | -1.69 | -1.30 |
| Cij (N/m) | xx | yy | xy |
| xx | 38.10 | 14.73 | -0.06 |
| yy | 13.89 | 38.97 | -0.06 |
| xy | 0.00 | 0.00 | 24.34 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 24.23 N/m |
| Eigenvalue 1 | 24.34 N/m |
| Eigenvalue 2 | 52.84 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 1.967 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.873 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.894 |
| Heisenberg model | Value |
|---|---|
| Nearest neighbor exchange coupling [meV] | 10.091 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.909 |
| Anisotropic exchange (out-of-plane) [meV] | -0.141 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Pt | 1.137 | 0.481 |
| 1 | Br | 0.280 | -0.008 |
| 2 | Br | 0.280 | -0.008 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.152 |
| Direct band gap (PBE) | 0.358 |
| Valence band maximum wrt. vacuum (PBE) | -5.014 |
| Conduction band minimum wrt. vacuum (PBE) | -4.862 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.352 |
| Direct band gap (HSE06) | 1.578 |
| Valence band maximum wrt. vacuum (HSE06) | -5.882 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.530 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.57 m0 |
| Max eff. mass | 1.63 m0 |
| DOS eff. mass | 1.60 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 29.9 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.58 m0 |
| Max eff. mass | 1.46 m0 |
| DOS eff. mass | 0.92 m0 |
| Crystal coordinates | [0.239, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 32.2 meV |
| Distance to barrier | > 0.0183 Å-1 |
| ZPtij | ux | uy | uz |
| Px | 2.25 | -0.00 | 0.00 |
| Py | -0.00 | 2.25 | -0.00 |
| Pz | -0.00 | 0.00 | 0.26 |
| ZBrij | ux | uy | uz |
| Px | -1.12 | 0.00 | -0.00 |
| Py | 0.00 | -1.12 | 0.00 |
| Pz | -0.00 | -0.00 | -0.13 |
| ZBrij | ux | uy | uz |
| Px | -1.12 | 0.00 | -0.00 |
| Py | -0.00 | -1.12 | 0.00 |
| Pz | 0.00 | -0.00 | -0.13 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.39 |
| 1 | Br | -0.20 |
| 2 | Br | -0.20 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.961 |
| Interband polarizability (y) [Å] | 2.961 |
| Interband polarizability (z) [Å] | 0.349 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.00 |
| Phonons only (y) | 1.00 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 3.96 |
| Total (phonons + electrons) (y) | 3.96 |
| Total (phonons + electrons) (z) | 0.36 |
| Exciton binding energy (BSE) [eV] | 0.69 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtBr2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtBr2 |
| Reduced formula | PtBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 13.539 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtBr2/PtBr2-685abbcc5057 |
| Old uid | PtBr2-685abbcc5057 |
| 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] | 2.822 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.152 |
| Direct band gap (PBE) [eV] | 0.358 |
| gap_dir_nosoc | 0.336 |
| Vacuum level [eV] | 3.110 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.938 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.014 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.862 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.352 |
| Direct band gap (HSE06) [eV] | 1.578 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -5.206 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.882 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.530 |
| E_B | 0.694 |
| Interband polarizability (x) [Å] | 2.961 |
| Interband polarizability (y) [Å] | 2.961 |
| Interband polarizability (z) [Å] | 0.349 |
| Static polarizability (phonons) (x) [Å] | 1.003 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.964 |
| Static polarizability (phonons) (y) [Å] | 0.998 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.958 |
| Static polarizability (phonons) (z) [Å] | 0.011 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.361 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -9.450 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.967 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.873 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.894 |
| Nearest neighbor exchange coupling [meV] | 10.091 |
| Anisotropic exchange (out-of-plane) [meV] | -0.141 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.909 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 6 |
| topology | Trivial |
| Energy above convex hull [eV/atom] | 0.293 |
| Heat of formation [eV/atom] | 0.024 |
