| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.455 |
| Heat of formation [eV/atom] | -0.584 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 16.657 |
| Thickness [Å] | 3.990 |
| Br2Zr2 (2BrZr-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.58 |
| Energy above convex hull [eV/atom] | 0.46 |
| 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] | -0.68 |
| Cij (N/m) | xx | yy | xy |
| xx | 44.02 | 56.74 | -0.00 |
| yy | 56.74 | 44.02 | -0.00 |
| xy | -0.00 | -0.00 | 36.40 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -12.73 N/m |
| Eigenvalue 1 | 36.40 N/m |
| Eigenvalue 2 | 100.76 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.820 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.66 |
| 1 | Br | -0.66 |
| 2 | Zr | 0.66 |
| 3 | Zr | 0.66 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 11.295 |
| Interband polarizability (y) [Å] | 11.295 |
| Interband polarizability (z) [Å] | 0.391 |
| Plasma frequency (x) [eV Å0.5] | 7.095 |
| Plasma frequency (y) [eV Å0.5] | 7.095 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrZr-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2Br2 |
| Reduced formula | ZrBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 16.657 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-842b657648e3 |
| Old uid | Br2Zr2-842b657648e3 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.990 |
| 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] | 3.444 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.820 |
| minhessianeig | -0.677 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 11.295 |
| Interband polarizability (y) [Å] | 11.295 |
| Interband polarizability (z) [Å] | 0.391 |
| Plasma frequency (x) [eV Å0.5] | 7.095 |
| Plasma frequency (y) [eV Å0.5] | 7.095 |
| Energy [eV] | -20.310 |
| 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] | 0.455 |
| Heat of formation [eV/atom] | -0.584 |
