| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.105 |
| Heat of formation [eV/atom] | -1.234 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| 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 | ZrBr2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 10.608 |
| Thickness [Å] | 3.811 |
| ZrBr2 (1ZrBr2-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.23 |
| Energy above convex hull [eV/atom] | 0.11 |
| 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] | -8.65 |
| Cij (N/m) | xx | yy | xy |
| xx | 72.34 | 12.29 | -0.01 |
| yy | 13.68 | 72.29 | -0.01 |
| xy | 0.00 | 0.00 | 58.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 58.95 N/m |
| Eigenvalue 1 | 59.35 N/m |
| Eigenvalue 2 | 85.28 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.883 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.36 |
| 1 | Br | -0.68 |
| 2 | Br | -0.68 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 34.894 |
| Interband polarizability (y) [Å] | 34.894 |
| Interband polarizability (z) [Å] | 0.425 |
| Plasma frequency (x) [eV Å0.5] | 6.729 |
| Plasma frequency (y) [eV Å0.5] | 6.729 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrBr2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrBr2 |
| Reduced formula | ZrBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 10.608 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-197549924e8e |
| Old uid | ZrBr2-197549924e8e |
| 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] | 3.811 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.043 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.883 |
| minhessianeig | -8.645 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 34.894 |
| Interband polarizability (y) [Å] | 34.894 |
| Interband polarizability (z) [Å] | 0.425 |
| Plasma frequency (x) [eV Å0.5] | 6.729 |
| Plasma frequency (y) [eV Å0.5] | 6.729 |
| Energy [eV] | -14.274 |
| Magnetic | No |
| 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] | 0.105 |
| Heat of formation [eV/atom] | -1.234 |
