| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.187 |
| Heat of formation [eV/atom] | -0.810 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Br12Zr13 |
| Stoichiometry | A12B13 |
| Number of atoms | 25 |
| Unit cell area [Å2] | 30.944 |
| Thickness [Å] | 16.514 |
| Br12Zr13 (1Br12Zr13-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.81 |
| Energy above convex hull [eV/atom] | 0.19 |
| 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 | 199.18 | 91.36 | 0.87 |
| yy | 91.07 | 198.18 | 0.90 |
| xy | -0.06 | 0.02 | 106.22 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 106.21 N/m |
| Eigenvalue 1 | 107.46 N/m |
| Eigenvalue 2 | 289.90 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.098 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 0.50 |
| 1 | Zr | 0.70 |
| 2 | Br | -0.64 |
| 3 | Br | -0.75 |
| 4 | Zr | 0.70 |
| 5 | Zr | 0.50 |
| 6 | Br | -0.75 |
| 7 | Br | -0.63 |
| 8 | Zr | 0.43 |
| 9 | Zr | 0.70 |
| 10 | Br | -0.64 |
| 11 | Br | -0.75 |
| 12 | Zr | 0.70 |
| 13 | Zr | 0.43 |
| 14 | Br | -0.75 |
| 15 | Br | -0.64 |
| 16 | Zr | 0.41 |
| 17 | Zr | 0.70 |
| 18 | Br | -0.65 |
| 19 | Br | -0.75 |
| 20 | Zr | 0.70 |
| 21 | Zr | 0.41 |
| 22 | Br | -0.75 |
| 23 | Br | -0.65 |
| 24 | Zr | 1.47 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Br12Zr13-1 |
| Number of atoms | 25 |
| Number of species | 2 |
| Formula | Br12Zr13 |
| Reduced formula | Br12Zr13 |
| Stoichiometry | A12B13 |
| Unit cell area [Å2] | 30.944 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A12B13/Br12Zr13/Br12Zr13-c58aeb810b32 |
| Old uid | Br12Zr13-e1b9799ac2d8 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 16.514 |
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.377 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.098 |
| Dynamically stable | Unknown |
| Energy [eV] | -135.506 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.187 |
| Heat of formation [eV/atom] | -0.810 |
