| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.104 |
| Heat of formation [eV/atom] | -1.333 |
| Dynamically stable | Yes |
| 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 | Zr2Br6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 37.415 |
| Thickness [Å] | 3.435 |
| Zr2Br6 (2ZrBr3-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.33 |
| Energy above convex hull [eV/atom] | 0.10 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
| Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
| ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
| Zr2Br6, (2ZrBr3-2) | -1.33 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
| Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
| Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
| Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
| Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.30 | 5.45 | -0.12 |
| yy | 5.31 | 15.57 | -0.13 |
| xy | 0.00 | 0.00 | 9.73 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 9.73 N/m |
| Eigenvalue 1 | 10.05 N/m |
| Eigenvalue 2 | 20.81 N/m |
| Total magnetic moment [μB] | 1.987 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.217 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.217 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 106.029 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.104 |
| 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 | Zr | 0.605 | -0.038 |
| 1 | Zr | 0.605 | -0.038 |
| 2 | Br | -0.003 | -0.002 |
| 3 | Br | -0.003 | -0.002 |
| 4 | Br | -0.003 | -0.002 |
| 5 | Br | -0.003 | -0.002 |
| 6 | Br | -0.003 | -0.002 |
| 7 | Br | -0.003 | -0.002 |
| Half-metal gap (PBE) [eV] | 3.053 |
| Direct Half-metal gap (PBE) [eV] | 3.148 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.210 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.78 |
| 1 | Zr | 1.78 |
| 2 | Br | -0.59 |
| 3 | Br | -0.59 |
| 4 | Br | -0.59 |
| 5 | Br | -0.59 |
| 6 | Br | -0.59 |
| 7 | Br | -0.59 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.718 |
| Interband polarizability (y) [Å] | 7.718 |
| Interband polarizability (z) [Å] | 0.373 |
| Plasma frequency (x) [eV Å0.5] | 1.486 |
| Plasma frequency (y) [eV Å0.5] | 1.486 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrBr3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2Br6 |
| Reduced formula | ZrBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 37.415 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrBr3/Zr2Br6-e33da2247ac2 |
| Old uid | Zr2Br6-e33da2247ac2 |
| 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] | 3.435 |
| 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] | 3.103 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.210 |
| Miscellaneous details | |
|---|---|
| minhessianeig | 0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 7.718 |
| Interband polarizability (y) [Å] | 7.718 |
| Interband polarizability (z) [Å] | 0.373 |
| Plasma frequency (x) [eV Å0.5] | 1.486 |
| Plasma frequency (y) [eV Å0.5] | 1.486 |
| Energy [eV] | -34.979 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.987 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.217 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.217 |
| Nearest neighbor exchange coupling [meV] | 106.029 |
| Anisotropic exchange (out-of-plane) [meV] | 0.104 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Half-metal gap (PBE) [eV] | 3.053 |
| Direct Half-metal gap (PBE) [eV] | 3.148 |
| Energy above convex hull [eV/atom] | 0.104 |
| Heat of formation [eV/atom] | -1.333 |
