| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.067 |
| Heat of formation [eV/atom] | -0.938 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.535 |
| Band gap (HSE06) [eV] | 2.322 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Se2Br2Al2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 18.924 |
| Thickness [Å] | 5.623 |
| Al2Br2Se2 (2AlBrSe-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.94 |
| Energy above convex hull [eV/atom] | 0.07 |
| Monolayers from C2DB | |
|---|---|
| Br6Al2 (2AlBr3-1) | -1.12 eV/atom |
| Br6Al2 (2AlBr3-2) | -1.04 eV/atom |
| Se4Br4Al4 (4AlBrSe-1) | -1.00 eV/atom |
| Se2Br2Al2 (2AlBrSe-1) | -1.00 eV/atom |
| Se2Br2Al2, (2AlBrSe-2) | -0.94 eV/atom |
| Br6Al2 (2AlBr3-3) | -0.93 eV/atom |
| Se12Al8 (4Al2Se3-1) | -0.86 eV/atom |
| Se6Al4 (2Al2Se3-1) | -0.84 eV/atom |
| Se6Al4 (2Al2Se3-2) | -0.83 eV/atom |
| Se6Al4 (2Al2Se3-3) | -0.81 eV/atom |
| Se3Al2 (1Al2Se3-1) | -0.79 eV/atom |
| Se9Al6 (3Al2Se3-1) | -0.77 eV/atom |
| Se3Al2 (1Al2Se3-2) | -0.77 eV/atom |
| Br4Al2 (2AlBr2-1) | -0.74 eV/atom |
| Se4Al3 (1Al3Se4-1) | -0.72 eV/atom |
| Se2Al2 (2AlSe-1) | -0.72 eV/atom |
| Se2Al2 (2AlSe-2) | -0.71 eV/atom |
| Se2Al2 (2AlSe-3) | -0.69 eV/atom |
| Br2Al (1AlBr2-1) | -0.64 eV/atom |
| SeBr2Al (1AlSeBr2-1) | -0.61 eV/atom |
| Se5Al2 (1Al2Se5-1) | -0.60 eV/atom |
| Br2Al (1AlBr2-2) | -0.59 eV/atom |
| Se4Al2 (2AlSe2-1) | -0.55 eV/atom |
| Se2Al (1AlSe2-1) | -0.55 eV/atom |
| Br2Al (1AlBr2-3) | -0.46 eV/atom |
| Br2Al2 (2AlBr-1) | -0.42 eV/atom |
| Se2Al2 (2AlSe-4) | -0.36 eV/atom |
| Se4Al2 (2AlSe2-2) | -0.31 eV/atom |
| Se2Al2 (2AlSe-5) | -0.14 eV/atom |
| Se4Al (1AlSe4-1) | -0.13 eV/atom |
| Se2Br5 (1Se2Br5-1) | -0.06 eV/atom |
| Br2Al2 (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 | -4.52 | -10.29 | -0.00 |
| X | -1.95 | -10.77 | 0.00 |
| S | -0.44 | -1.57 | -3.29 |
| Y | 1.75 | 0.60 | -0.00 |
| kVBM | -4.52 | -10.29 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 3.77 | 8.49 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.64 | -13.13 | 0.00 |
| X | -1.52 | -11.55 | -0.00 |
| S | -1.31 | -3.70 | 3.12 |
| Y | 0.44 | -3.29 | -0.00 |
| kCBM | -0.76 | -1.80 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 54.68 | 13.60 | 0.00 |
| yy | 10.70 | 94.81 | 0.00 |
| xy | 0.00 | 0.00 | 55.16 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 51.33 N/m |
| Eigenvalue 1 | 55.16 N/m |
| Eigenvalue 2 | 98.16 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.535 |
| Direct band gap (PBE) | 1.642 |
| Valence band maximum wrt. vacuum (PBE) | -5.446 |
| Conduction band minimum wrt. vacuum (PBE) | -3.912 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.322 |
| Direct band gap (HSE06) | 2.416 |
| Valence band maximum wrt. vacuum (HSE06) | -5.956 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.633 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.75 m0 |
| DOS eff. mass | 0.39 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 102.6 meV |
| Distance to barrier | > 0.0231 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.46 m0 |
| Max eff. mass | 1.06 m0 |
| DOS eff. mass | 0.70 m0 |
| Crystal coordinates | [-0.000, -0.433] |
| Warping parameter | 0.000 |
| Barrier height | > 72.9 meV |
| Distance to barrier | > 0.0232 Å-1 |
| ZAlij | ux | uy | uz |
| Px | 4.18 | -0.00 | -0.00 |
| Py | -0.00 | 3.37 | -0.00 |
| Pz | 0.00 | -0.00 | 0.71 |
| ZSeij | ux | uy | uz |
| Px | -3.34 | 0.00 | -0.00 |
| Py | -0.00 | -1.78 | 0.00 |
| Pz | 0.00 | -0.00 | -0.29 |
| ZBrij | ux | uy | uz |
| Px | -0.84 | 0.00 | 0.00 |
| Py | 0.00 | -1.58 | -0.00 |
| Pz | 0.00 | -0.00 | -0.42 |
| ZAlij | ux | uy | uz |
| Px | 4.18 | -0.00 | 0.00 |
| Py | -0.00 | 3.37 | -0.00 |
| Pz | 0.00 | -0.00 | 0.71 |
| ZSeij | ux | uy | uz |
| Px | -3.34 | -0.00 | 0.00 |
| Py | -0.00 | -1.78 | -0.00 |
| Pz | 0.00 | -0.00 | -0.29 |
| ZBrij | ux | uy | uz |
| Px | -0.84 | -0.00 | -0.00 |
| Py | 0.00 | -1.58 | -0.00 |
| Pz | 0.00 | 0.00 | -0.42 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.12 |
| 1 | Al | 2.12 |
| 2 | Se | -1.37 |
| 3 | Se | -1.37 |
| 4 | Br | -0.75 |
| 5 | Br | -0.75 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.129 |
| Interband polarizability (y) [Å] | 2.884 |
| Interband polarizability (z) [Å] | 0.482 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 14.63 |
| Phonons only (y) | 3.86 |
| Phonons only (z) | 0.06 |
| Total (phonons + electrons) (x) | 17.76 |
| Total (phonons + electrons) (y) | 6.74 |
| Total (phonons + electrons) (z) | 0.55 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 64. | 1 |
| Mode 3 | 66. | 1 |
| Mode 4 | 86.3 | 1 |
| Mode 5 | 88.7 | 1 |
| Mode 6 | 94.2 | 1 |
| Mode 7 | 107.8 | 1 |
| Mode 8 | 119.8 | 1 |
| Mode 9 | 166.5 | 1 |
| Mode 10 | 178. | 2 |
| Mode 11 | 241.2 | 1 |
| Mode 12 | 265. | 1 |
| Mode 13 | 268.8 | 1 |
| Mode 14 | 372.4 | 1 |
| Mode 15 | 400.4 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlBrSe-2 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Se2Br2Al2 |
| Reduced formula | SeBrAl |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 18.924 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/AlBrSe/Al2Br2Se2-1b6ba48355c2 |
| Old uid | Al2Br2Se2-1b6ba48355c2 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.623 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.535 |
| Direct band gap (PBE) [eV] | 1.642 |
| gap_dir_nosoc | 1.649 |
| Vacuum level [eV] | 3.466 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.679 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.446 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.912 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.322 |
| Direct band gap (HSE06) [eV] | 2.416 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.932 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.956 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.633 |
| Interband polarizability (x) [Å] | 3.129 |
| Interband polarizability (y) [Å] | 2.884 |
| Interband polarizability (z) [Å] | 0.482 |
| Static polarizability (phonons) (x) [Å] | 14.630 |
| Static polarizability (phonons + electrons) (x) [Å] | 17.759 |
| Static polarizability (phonons) (y) [Å] | 3.860 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.744 |
| Static polarizability (phonons) (z) [Å] | 0.065 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.547 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -23.239 |
| 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] | 0.067 |
| Heat of formation [eV/atom] | -0.938 |
