| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.094 |
| Heat of formation [eV/atom] | -0.884 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 1 |
| Layer group | p1 |
| Space group number (bulk in AA-stacking) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr18Br16 |
| Stoichiometry | A8B9 |
| Number of atoms | 34 |
| Unit cell area [Å2] | 42.387 |
| Thickness [Å] | 18.428 |
| Br16Zr18 (2Br8Zr9-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.88 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.757 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Br8Zr9-1 |
| Number of atoms | 34 |
| Number of species | 2 |
| Formula | Zr18Br16 |
| Reduced formula | Zr9Br8 |
| Stoichiometry | A8B9 |
| Unit cell area [Å2] | 42.387 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A8B9/Br8Zr9/Br16Zr18-3283aae7f372 |
| Old uid | Br16Zr18-79c8331ec612 |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Point group | 1 |
| Inversion symmetry | No |
| Layer group number | 1 |
| Layer group | p1 |
| 2D Bravais type | Oblique (mp) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 18.428 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 6.710 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.757 |
| Dynamically stable | Unknown |
| Energy [eV] | -188.647 |
| 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] | 0.094 |
| Heat of formation [eV/atom] | -0.884 |