| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | janus10-19 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.147 |
| Heat of formation [eV/atom] | -0.978 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.024 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrIBr |
| Stoichiometry | ABC |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.522 |
| Thickness [Å] | 3.908 |
| BrIZr (1BrIZr-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.98 |
| Energy above convex hull [eV/atom] | 0.15 |
| 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 |
| Zr2I2Br2 (2BrIZr-1) | -1.10 eV/atom |
| ZrIBr (1BrIZr-1) | -1.09 eV/atom |
| Zr2Br2 (2BrZr-1) | -1.04 eV/atom |
| ZrIBr, (1BrIZr-2) | -0.98 eV/atom |
| Zr2Br2 (2BrZr-2) | -0.97 eV/atom |
| Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
| Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
| Zr18Br16 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrI2 (1ZrI2-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
| Zr13Br12 (1Br12Zr13-1) | -0.81 eV/atom |
| ZrI2 (1ZrI2-2) | -0.77 eV/atom |
| Zr2Br2 (2BrZr-3) | -0.58 eV/atom |
| Zr2I2 (2IZr-1) | -0.54 eV/atom |
| ZrI2 (1ZrI2-3) | -0.42 eV/atom |
| Zr2I2 (2IZr-2) | -0.39 eV/atom |
| Zr2Br2 (2BrZr-4) | -0.34 eV/atom |
| Zr2I2 (2IZr-3) | -0.09 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -8.89 |
| Cij (N/m) | xx | yy | xy |
| xx | 64.27 | 7.92 | 0.03 |
| yy | 8.01 | 64.52 | 0.03 |
| xy | 0.00 | 0.00 | 53.82 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 53.82 N/m |
| Eigenvalue 1 | 56.43 N/m |
| Eigenvalue 2 | 72.36 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.380 |
| Fermi level wrt. vacuum | -3.689 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.34 |
| 1 | Br | -0.70 |
| 2 | I | -0.64 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 39.733 |
| Interband polarizability (y) [Å] | 39.733 |
| Interband polarizability (z) [Å] | 0.452 |
| Plasma frequency (x) [eV Å0.5] | 5.666 |
| Plasma frequency (y) [eV Å0.5] | 5.666 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrIZr-2 |
| Number of atoms | 3 |
| Number of species | 3 |
| Formula | ZrIBr |
| Reduced formula | ZrIBr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 11.522 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIZr/BrIZr-7b46da4c3768 |
| Old uid | BrIZr-7b46da4c3768 |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.908 |
| Structure origin | janus10-19 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.074 |
| Fermi level wrt. vacuum [eV] | -3.689 |
| Vacuum level shift [eV] | -0.380 |
| Out-of-plane dipole [e Å/unit cell] | -0.024 |
| minhessianeig | -8.886 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 39.733 |
| Interband polarizability (y) [Å] | 39.733 |
| Interband polarizability (z) [Å] | 0.452 |
| Plasma frequency (x) [eV Å0.5] | 5.666 |
| Plasma frequency (y) [eV Å0.5] | 5.666 |
| Energy [eV] | -13.401 |
| 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] | 0.147 |
| Heat of formation [eV/atom] | -0.978 |
