| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.417 |
| Heat of formation [eV/atom] | -0.586 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Br2Al |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 13.712 |
| Thickness [Å] | 3.017 |
| AlBr2 (1AlBr2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.59 |
| Energy above convex hull [eV/atom] | 0.42 |
| Monolayers from C2DB | |
|---|---|
| Al2Br6 (2AlBr3-1) | -1.12 eV/atom |
| Al2Br6 (2AlBr3-2) | -1.04 eV/atom |
| Al2Br6 (2AlBr3-3) | -0.93 eV/atom |
| Al2Br4 (2AlBr2-1) | -0.74 eV/atom |
| AlBr2 (1AlBr2-1) | -0.64 eV/atom |
| AlBr2, (1AlBr2-2) | -0.59 eV/atom |
| AlBr2 (1AlBr2-3) | -0.46 eV/atom |
| Al2Br2 (2AlBr-1) | -0.42 eV/atom |
| Al2Br2 (2AlBr-2) | -0.04 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -2.80 |
| Cij (N/m) | xx | yy | xy |
| xx | 11.77 | 7.16 | 0.17 |
| yy | 7.61 | 11.19 | 0.20 |
| xy | 0.00 | 0.00 | 3.81 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.81 N/m |
| Eigenvalue 1 | 4.09 N/m |
| Eigenvalue 2 | 18.87 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.145 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 1.48 |
| 1 | Br | -0.74 |
| 2 | Br | -0.74 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.793 |
| Interband polarizability (y) [Å] | 1.793 |
| Interband polarizability (z) [Å] | 0.363 |
| Plasma frequency (x) [eV Å0.5] | 6.065 |
| Plasma frequency (y) [eV Å0.5] | 6.065 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AlBr2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | Br2Al |
| Reduced formula | Br2Al |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 13.712 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AlBr2/AlBr2-abc2581cc67b |
| Old uid | AlBr2-abc2581cc67b |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.017 |
| 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] | 2.838 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.145 |
| minhessianeig | -2.800 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 1.793 |
| Interband polarizability (y) [Å] | 1.793 |
| Interband polarizability (z) [Å] | 0.363 |
| Plasma frequency (x) [eV Å0.5] | 6.065 |
| Plasma frequency (y) [eV Å0.5] | 6.065 |
| Energy [eV] | -8.666 |
| 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] | 0.417 |
| Heat of formation [eV/atom] | -0.586 |
