| 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 state | FM |
| Band gap [eV] | 0.000 |
| 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 |
| 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 |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | 0.00 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 7.718 |
| Static interband polarizability at (y) [Å] | 7.718 |
| Static interband polarizability at (z) [Å] | 0.373 |
| Plasma frequency (x) [Å0.5] | 1.486 |
| Plasma frequency (y) [Å0.5] | 1.486 |
| # | 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 |
| 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 |
| Magnetic state | FM |
| Spin axis | z |
| Old uid | Zr2Br6-e33da2247ac2 |
| Inversion symmetry | No |
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.000 |
| gap_dir | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.103 |
| Fermi level [eV] | -1.107 |
| minhessianeig | 0.000 |
| Dynamically stable | Yes |
| Static interband polarizability at (x) [Å] | 7.718 |
| Static interband polarizability at (y) [Å] | 7.718 |
| Static interband polarizability at (z) [Å] | 0.373 |
| Plasma frequency (x) [Å0.5] | 1.486 |
| Plasma frequency (y) [Å0.5] | 1.486 |
| Energy [eV] | -34.979 |
| Energy above convex hull [eV/atom] | 0.104 |
| Heat of formation [eV/atom] | -1.333 |
