| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.010 |
| Heat of formation [eV/atom] | -1.119 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 3.897 |
| Band gap (HSE06) [eV] | 5.067 |
| 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 | Br6Al2 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 36.123 |
| Thickness [Å] | 2.907 |
| Al2Br6 (2AlBr3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.12 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -4.19 | -4.21 | -0.00 |
| M | -2.34 | -1.95 | -0.39 |
| K | -2.22 | -2.24 | -0.00 |
| kVBM | -4.19 | -4.21 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.51 | 2.41 | -0.94 |
| DCB [eV] | xx | yy | xy |
| Γ | -3.21 | -3.11 | -0.00 |
| M | -2.67 | -1.80 | -0.94 |
| K | -3.32 | -3.29 | -0.00 |
| kCBM | -2.67 | -1.80 | -0.94 |
| Cij (N/m) | xx | yy | xy |
| xx | 34.29 | 10.77 | -0.00 |
| yy | 10.94 | 34.20 | -0.00 |
| xy | 0.00 | -0.00 | 24.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 23.39 N/m |
| Eigenvalue 1 | 24.77 N/m |
| Eigenvalue 2 | 45.09 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 3.897 |
| Direct band gap (PBE) | 3.907 |
| Valence band maximum wrt. vacuum (PBE) | -6.976 |
| Conduction band minimum wrt. vacuum (PBE) | -3.080 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 5.067 |
| Direct band gap (HSE06) | 5.096 |
| Valence band maximum wrt. vacuum (HSE06) | -7.768 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.701 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.70 m0 |
| Max eff. mass | 0.71 m0 |
| DOS eff. mass | 0.70 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 25.4 meV |
| Distance to barrier | > 0.0112 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.05 m0 |
| Max eff. mass | 2.50 m0 |
| DOS eff. mass | 1.63 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | > 7.8 meV |
| Distance to barrier | > 0.0112 Å-1 |
| ZAlij | ux | uy | uz |
| Px | 3.36 | 0.00 | -0.00 |
| Py | -0.00 | 3.36 | 0.00 |
| Pz | -0.00 | -0.00 | 0.85 |
| ZBrij | ux | uy | uz |
| Px | -0.69 | 0.00 | 0.19 |
| Py | 0.00 | -1.55 | 0.00 |
| Pz | 0.10 | 0.00 | -0.28 |
| ZBrij | ux | uy | uz |
| Px | -1.34 | -0.37 | -0.09 |
| Py | -0.37 | -0.91 | 0.16 |
| Pz | -0.05 | 0.09 | -0.28 |
| ZBrij | ux | uy | uz |
| Px | -1.33 | 0.37 | -0.09 |
| Py | 0.37 | -0.91 | -0.16 |
| Pz | -0.05 | -0.09 | -0.28 |
| ZAlij | ux | uy | uz |
| Px | 3.36 | 0.00 | -0.00 |
| Py | -0.00 | 3.36 | 0.00 |
| Pz | -0.00 | 0.00 | 0.85 |
| ZBrij | ux | uy | uz |
| Px | -1.33 | 0.37 | -0.09 |
| Py | 0.37 | -0.91 | -0.16 |
| Pz | -0.05 | -0.09 | -0.28 |
| ZBrij | ux | uy | uz |
| Px | -0.69 | 0.00 | 0.19 |
| Py | 0.00 | -1.55 | 0.00 |
| Pz | 0.10 | 0.00 | -0.28 |
| ZBrij | ux | uy | uz |
| Px | -1.34 | -0.37 | -0.09 |
| Py | -0.37 | -0.91 | 0.16 |
| Pz | -0.05 | 0.09 | -0.28 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.23 |
| 1 | Al | 2.23 |
| 2 | Br | -0.74 |
| 3 | Br | -0.75 |
| 4 | Br | -0.74 |
| 5 | Br | -0.74 |
| 6 | Br | -0.75 |
| 7 | Br | -0.74 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.315 |
| Interband polarizability (y) [Å] | 1.315 |
| Interband polarizability (z) [Å] | 0.334 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.14 |
| Phonons only (y) | 2.14 |
| Phonons only (z) | 0.04 |
| Total (phonons + electrons) (x) | 3.46 |
| Total (phonons + electrons) (y) | 3.46 |
| Total (phonons + electrons) (z) | 0.38 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlBr3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Br6Al2 |
| Reduced formula | Br3Al |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 36.123 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AlBr3/Al2Br6-d185cf10e109 |
| Old uid | Al2Br6-d185cf10e109 |
| 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) |
| Thickness [Å] | 2.907 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 3.897 |
| Direct band gap (PBE) [eV] | 3.907 |
| gap_dir_nosoc | 4.040 |
| Vacuum level [eV] | 2.848 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.028 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.976 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.080 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 5.067 |
| Direct band gap (HSE06) [eV] | 5.096 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.502 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.768 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.701 |
| Interband polarizability (x) [Å] | 1.315 |
| Interband polarizability (y) [Å] | 1.315 |
| Interband polarizability (z) [Å] | 0.334 |
| Static polarizability (phonons) (x) [Å] | 2.144 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.459 |
| Static polarizability (phonons) (y) [Å] | 2.144 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.459 |
| Static polarizability (phonons) (z) [Å] | 0.043 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.378 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -25.935 |
| 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] | 0.010 |
| Heat of formation [eV/atom] | -1.119 |
