| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.003 |
| Heat of formation [eV/atom] | -1.002 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 3.126 |
| Band gap (HSE06) [eV] | 4.260 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 32 |
| Layer group | pm2_1n |
| Space group number (bulk in AA-stacking) | 31 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Se2Br2Al2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 21.840 |
| Thickness [Å] | 5.898 |
| Al2Br2Se2 (2AlBrSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.00 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Al2Br6 (2AlBr3-1) | -1.12 eV/atom |
| Al2Br6 (2AlBr3-2) | -1.04 eV/atom |
| Al4Br4Se4 (4AlBrSe-1) | -1.00 eV/atom |
| Al2Br2Se2, (2AlBrSe-1) | -1.00 eV/atom |
| Al2Br2Se2 (2AlBrSe-2) | -0.94 eV/atom |
| Al2Br6 (2AlBr3-3) | -0.93 eV/atom |
| Al8Se12 (4Al2Se3-1) | -0.86 eV/atom |
| Al4Se6 (2Al2Se3-1) | -0.84 eV/atom |
| Al4Se6 (2Al2Se3-2) | -0.83 eV/atom |
| Al4Se6 (2Al2Se3-3) | -0.81 eV/atom |
| Al2Se3 (1Al2Se3-1) | -0.79 eV/atom |
| Al6Se9 (3Al2Se3-1) | -0.77 eV/atom |
| Al2Se3 (1Al2Se3-2) | -0.77 eV/atom |
| Al2Br4 (2AlBr2-1) | -0.74 eV/atom |
| Al3Se4 (1Al3Se4-1) | -0.72 eV/atom |
| Al2Se2 (2AlSe-1) | -0.72 eV/atom |
| Al2Se2 (2AlSe-2) | -0.71 eV/atom |
| Al2Se2 (2AlSe-3) | -0.69 eV/atom |
| AlBr2 (1AlBr2-1) | -0.64 eV/atom |
| AlSeBr2 (1AlSeBr2-1) | -0.61 eV/atom |
| Al2Se5 (1Al2Se5-1) | -0.60 eV/atom |
| AlBr2 (1AlBr2-2) | -0.59 eV/atom |
| Al2Se4 (2AlSe2-1) | -0.55 eV/atom |
| AlSe2 (1AlSe2-1) | -0.55 eV/atom |
| AlBr2 (1AlBr2-3) | -0.46 eV/atom |
| Al2Br2 (2AlBr-1) | -0.42 eV/atom |
| Al2Se2 (2AlSe-4) | -0.36 eV/atom |
| Al2Se4 (2AlSe2-2) | -0.31 eV/atom |
| Al2Se2 (2AlSe-5) | -0.14 eV/atom |
| AlSe4 (1AlSe4-1) | -0.13 eV/atom |
| Se2Br5 (1Se2Br5-1) | -0.06 eV/atom |
| Al2Br2 (2AlBr-2) | -0.04 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -4.65 | -0.91 | -0.00 |
| X | 0.47 | 0.86 | -0.00 |
| S | -0.15 | 0.09 | -0.00 |
| Y | -4.31 | 0.15 | -0.00 |
| kVBM | -4.65 | -0.91 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -4.41 | -1.48 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -9.06 | -2.39 | -0.00 |
| X | 2.37 | 0.53 | -0.00 |
| S | 0.59 | -4.74 | -0.00 |
| Y | -10.21 | -0.94 | -0.00 |
| kCBM | -9.06 | -2.39 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 52.59 | 9.11 | 0.00 |
| yy | 9.30 | 18.95 | 0.00 |
| xy | 0.00 | 0.00 | 27.37 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 16.60 N/m |
| Eigenvalue 1 | 27.37 N/m |
| Eigenvalue 2 | 54.94 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | 0.09 |
| y | 0.02 | -0.00 | 0.00 |
| z | 0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | 0.20 |
| y | 0.15 | 0.00 | 0.00 |
| z | -0.00 | 0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 3.126 |
| Direct band gap (PBE) | 3.126 |
| Valence band maximum wrt. vacuum (PBE) | -6.908 |
| Conduction band minimum wrt. vacuum (PBE) | -3.782 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 4.260 |
| Direct band gap (HSE06) | 4.260 |
| Valence band maximum wrt. vacuum (HSE06) | -7.695 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.436 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.32 m0 |
| Max eff. mass | 1.95 m0 |
| DOS eff. mass | 0.54 m0 |
| Crystal coordinates | [0.010, 0.000] |
| Warping parameter | -0.020 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.22 m0 |
| Max eff. mass | 0.64 m0 |
| DOS eff. mass | 0.37 m0 |
| Crystal coordinates | [0.002, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 54.9 meV |
| Distance to barrier | > 0.0161 Å-1 |
| ZAlij | ux | uy | uz |
| Px | 2.69 | 0.00 | 0.00 |
| Py | -0.00 | 2.39 | -0.57 |
| Pz | 0.00 | 0.17 | 0.65 |
| ZBrij | ux | uy | uz |
| Px | -0.62 | -0.00 | -0.00 |
| Py | -0.00 | -0.90 | -0.25 |
| Pz | 0.00 | -0.16 | -0.39 |
| ZSeij | ux | uy | uz |
| Px | -2.06 | -0.00 | 0.00 |
| Py | 0.00 | -1.49 | 0.45 |
| Pz | 0.00 | 0.13 | -0.26 |
| ZAlij | ux | uy | uz |
| Px | 2.69 | 0.00 | 0.00 |
| Py | -0.00 | 2.39 | 0.57 |
| Pz | -0.00 | -0.17 | 0.65 |
| ZBrij | ux | uy | uz |
| Px | -0.62 | -0.00 | 0.00 |
| Py | -0.00 | -0.90 | 0.25 |
| Pz | 0.00 | 0.16 | -0.39 |
| ZSeij | ux | uy | uz |
| Px | -2.06 | -0.00 | 0.00 |
| Py | 0.00 | -1.49 | -0.45 |
| Pz | 0.00 | -0.13 | -0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.13 |
| 1 | Al | 2.13 |
| 2 | Br | -0.74 |
| 3 | Br | -0.74 |
| 4 | Se | -1.40 |
| 5 | Se | -1.40 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.080 |
| Interband polarizability (y) [Å] | 1.874 |
| Interband polarizability (z) [Å] | 0.468 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.08 |
| Phonons only (y) | 1.56 |
| Phonons only (z) | 0.04 |
| Total (phonons + electrons) (x) | 4.16 |
| Total (phonons + electrons) (y) | 3.44 |
| Total (phonons + electrons) (z) | 0.51 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlBrSe-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Se2Br2Al2 |
| Reduced formula | SeBrAl |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 21.840 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AlBrSe/Al2Br2Se2-00d40ad1ca6b |
| Old uid | Al2Br2Se2-8f938f41d0db |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Space group number (bulk in AA-stacking) | 31 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 32 |
| Layer group | pm2_1n |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.898 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 3.126 |
| Direct band gap (PBE) [eV] | 3.126 |
| gap_dir_nosoc | 3.173 |
| Vacuum level [eV] | 1.910 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.345 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.908 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.782 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 4.260 |
| Direct band gap (HSE06) [eV] | 4.260 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.565 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.695 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.436 |
| Interband polarizability (x) [Å] | 2.080 |
| Interband polarizability (y) [Å] | 1.874 |
| Interband polarizability (z) [Å] | 0.468 |
| Static polarizability (phonons) (x) [Å] | 2.079 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.159 |
| Static polarizability (phonons) (y) [Å] | 1.563 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.437 |
| Static polarizability (phonons) (z) [Å] | 0.039 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.507 |
| Energy [eV] | -23.622 |
| 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] | 0.003 |
| Heat of formation [eV/atom] | -1.002 |
