| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.204 |
| Heat of formation [eV/atom] | -0.925 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.504 |
| Band gap (HSE06) [eV] | 3.593 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 79 |
| Layer group | p-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Space group (bulk in AA-stacking) | P-62m |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Br6Al2 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 39.478 |
| Thickness [Å] | 3.233 |
| Al2Br6 (2AlBr3-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.93 |
| Energy above convex hull [eV/atom] | 0.20 |
| 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] | -2.79 |
| Cij (N/m) | xx | yy | xy |
| xx | 20.65 | -6.85 | 0.00 |
| yy | -6.98 | 20.92 | 0.00 |
| xy | -0.00 | -0.00 | 28.09 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.86 N/m |
| Eigenvalue 1 | 27.70 N/m |
| Eigenvalue 2 | 28.09 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.504 |
| Direct band gap (PBE) | 2.504 |
| Valence band maximum wrt. vacuum (PBE) | -6.726 |
| Conduction band minimum wrt. vacuum (PBE) | -4.222 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.593 |
| Direct band gap (HSE06) | 3.593 |
| Valence band maximum wrt. vacuum (HSE06) | -7.478 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.885 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.23 m0 |
| Max eff. mass | 1.31 m0 |
| DOS eff. mass | 1.27 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.007 |
| Barrier height | > 14.9 meV |
| Distance to barrier | > 0.0143 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.75 m0 |
| Max eff. mass | 0.75 m0 |
| DOS eff. mass | 0.75 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 40.2 meV |
| Distance to barrier | > 0.0143 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.19 |
| 1 | Al | 2.19 |
| 2 | Br | -0.73 |
| 3 | Br | -0.73 |
| 4 | Br | -0.73 |
| 5 | Br | -0.73 |
| 6 | Br | -0.73 |
| 7 | Br | -0.73 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.226 |
| Interband polarizability (y) [Å] | 1.226 |
| Interband polarizability (z) [Å] | 0.342 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Element | Relations |
|---|---|
| xxx | xxx=-xyy=-yxy=-yyx |
| xyz | xyz=xzy=-yxz=-yzx |
| Others | 0=yyy=xxz=xxy=xzx=xzz=yxx=xyx=yyz=yzy=yzz=zxx=zxy= zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlBr3-3 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Br6Al2 |
| Reduced formula | Br3Al |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 39.478 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AlBr3/Al2Br6-fab8ea0c0979 |
| Old uid | Al2Br6-fab8ea0c0979 |
| Space group (bulk in AA-stacking) | P-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 79 |
| Layer group | p-62m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.233 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 2.504 |
| Direct band gap (PBE) [eV] | 2.504 |
| gap_dir_nosoc | 2.684 |
| Vacuum level [eV] | 2.607 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.474 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.726 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.222 |
| minhessianeig | -2.788 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 3.593 |
| Direct band gap (HSE06) [eV] | 3.593 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.682 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.478 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.885 |
| Interband polarizability (x) [Å] | 1.226 |
| Interband polarizability (y) [Å] | 1.226 |
| Interband polarizability (z) [Å] | 0.342 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -24.385 |
| 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] | 0.204 |
| Heat of formation [eV/atom] | -0.925 |
