| Structure info | |
|---|---|
| Layer group | p2_12_12 |
| Layer group number | 21 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.089 |
| Heat of formation [eV/atom] | -1.040 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 3.550 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 21 |
| Layer group | p2_12_12 |
| Space group number (bulk in AA-stacking) | 18 |
| Space group (bulk in AA-stacking) | P2_12_12 |
| Point group | 222 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Br6Al2 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 44.769 |
| Thickness [Å] | 5.549 |
| Al2Br6 (2AlBr3-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.04 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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] | -2.25 |
| Cij (N/m) | xx | yy | xy |
| xx | 6.53 | -0.57 | 0.00 |
| yy | -0.52 | 5.07 | 0.00 |
| xy | -0.00 | -0.00 | 12.15 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.89 N/m |
| Eigenvalue 1 | 6.71 N/m |
| Eigenvalue 2 | 12.15 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 3.550 |
| Direct band gap (PBE) | 3.550 |
| Valence band maximum wrt. vacuum (PBE) | -7.257 |
| Conduction band minimum wrt. vacuum (PBE) | -3.707 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.20 |
| 1 | Al | 2.20 |
| 2 | Br | -0.74 |
| 3 | Br | -0.74 |
| 4 | Br | -0.74 |
| 5 | Br | -0.74 |
| 6 | Br | -0.71 |
| 7 | Br | -0.71 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlBr3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Br6Al2 |
| Reduced formula | Br3Al |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 44.769 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AlBr3/Al2Br6-7056a7b05cff |
| Old uid | Al2Br6-d8228c823f18 |
| Space group (bulk in AA-stacking) | P2_12_12 |
| Space group number (bulk in AA-stacking) | 18 |
| Point group | 222 |
| Inversion symmetry | No |
| Layer group number | 21 |
| Layer group | p2_12_12 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.549 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 3.550 |
| Direct band gap (PBE) [eV] | 3.550 |
| gap_dir_nosoc | 3.622 |
| Vacuum level [eV] | 2.025 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.482 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.257 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.707 |
| minhessianeig | -2.253 |
| Dynamically stable | No |
| Energy [eV] | -25.300 |
| 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] | 0.089 |
| Heat of formation [eV/atom] | -1.040 |
