| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.017 |
| Heat of formation [eV/atom] | -0.839 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.204 |
| Band gap (HSE06) [eV] | 3.010 |
| 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 | Se6Al4 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 23.763 |
| Thickness [Å] | 7.306 |
| Al4Se6 (2Al2Se3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.84 |
| Energy above convex hull [eV/atom] | 0.02 |
| Monolayers from C2DB | |
|---|---|
| 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 |
| 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 |
| Al2Se5 (1Al2Se5-1) | -0.60 eV/atom |
| Al2Se4 (2AlSe2-1) | -0.55 eV/atom |
| AlSe2 (1AlSe2-1) | -0.55 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 |
| 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 | -3.54 | -1.69 | 0.00 |
| X | 2.12 | 0.74 | 0.00 |
| S | 0.33 | -3.37 | 0.00 |
| Y | -3.91 | 2.75 | 0.00 |
| kVBM | -3.54 | -1.69 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.12 | -0.19 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -7.20 | -4.64 | 0.00 |
| X | 2.69 | -3.93 | 0.00 |
| S | 0.42 | -5.57 | 0.00 |
| Y | -4.57 | -2.24 | 0.00 |
| kCBM | -4.66 | -1.88 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 95.87 | 26.49 | -0.00 |
| yy | 24.44 | 123.93 | -0.00 |
| xy | 0.00 | 0.00 | 60.63 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 60.63 N/m |
| Eigenvalue 1 | 80.84 N/m |
| Eigenvalue 2 | 138.96 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | 0.14 |
| y | 0.22 | -0.18 | 0.00 |
| z | -0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.07 |
| y | -0.06 | 0.16 | 0.00 |
| z | 0.00 | 0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.204 |
| Direct band gap (PBE) | 2.217 |
| Valence band maximum wrt. vacuum (PBE) | -6.204 |
| Conduction band minimum wrt. vacuum (PBE) | -4.000 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.010 |
| Direct band gap (HSE06) | 3.034 |
| Valence band maximum wrt. vacuum (HSE06) | -6.742 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.732 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.19 m0 |
| Max eff. mass | 0.66 m0 |
| DOS eff. mass | 0.34 m0 |
| Crystal coordinates | [0.014, -0.000] |
| Warping parameter | -0.039 |
| Barrier height | 5.2 meV |
| Distance to barrier | 0.00506 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.22 m0 |
| Max eff. mass | 0.59 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.000, 0.268] |
| Warping parameter | 0.020 |
| Barrier height | > 51.7 meV |
| Distance to barrier | > 0.0164 Å-1 |
| ZAlij | ux | uy | uz |
| Px | 3.66 | 0.00 | -0.00 |
| Py | -0.00 | 3.42 | 0.27 |
| Pz | 0.00 | 0.15 | 0.52 |
| ZAlij | ux | uy | uz |
| Px | 2.57 | -0.00 | -0.00 |
| Py | -0.00 | 3.08 | 0.34 |
| Pz | 0.00 | -0.03 | 0.33 |
| ZSeij | ux | uy | uz |
| Px | -1.96 | 0.00 | -0.00 |
| Py | -0.00 | -2.23 | 0.32 |
| Pz | 0.00 | 0.04 | -0.42 |
| ZSeij | ux | uy | uz |
| Px | -2.36 | 0.00 | -0.00 |
| Py | 0.00 | -1.68 | -0.25 |
| Pz | 0.00 | -0.04 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -1.92 | 0.00 | 0.00 |
| Py | 0.00 | -2.60 | -0.27 |
| Pz | -0.00 | -0.08 | -0.22 |
| ZAlij | ux | uy | uz |
| Px | 3.66 | -0.00 | 0.00 |
| Py | 0.00 | 3.42 | -0.27 |
| Pz | 0.00 | -0.15 | 0.52 |
| ZAlij | ux | uy | uz |
| Px | 2.57 | -0.00 | 0.00 |
| Py | -0.00 | 3.08 | -0.34 |
| Pz | 0.00 | 0.03 | 0.33 |
| ZSeij | ux | uy | uz |
| Px | -1.96 | -0.00 | -0.00 |
| Py | -0.00 | -2.23 | -0.32 |
| Pz | 0.00 | -0.04 | -0.42 |
| ZSeij | ux | uy | uz |
| Px | -2.36 | 0.00 | -0.00 |
| Py | -0.00 | -1.68 | 0.25 |
| Pz | -0.00 | 0.04 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -1.92 | -0.00 | 0.00 |
| Py | -0.00 | -2.60 | 0.27 |
| Pz | 0.00 | 0.08 | -0.22 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.06 |
| 1 | Al | 2.06 |
| 2 | Al | 2.09 |
| 3 | Al | 2.09 |
| 4 | Se | -1.42 |
| 5 | Se | -1.42 |
| 6 | Se | -1.37 |
| 7 | Se | -1.37 |
| 8 | Se | -1.36 |
| 9 | Se | -1.36 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.537 |
| Interband polarizability (y) [Å] | 4.861 |
| Interband polarizability (z) [Å] | 0.634 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 3.77 |
| Phonons only (y) | 5.64 |
| Phonons only (z) | 0.06 |
| Total (phonons + electrons) (x) | 8.31 |
| Total (phonons + electrons) (y) | 10.50 |
| Total (phonons + electrons) (z) | 0.69 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Al2Se3-1 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Se6Al4 |
| Reduced formula | Se3Al2 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 23.763 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Al2Se3/Al4Se6-ac11316311ad |
| Old uid | Al4Se6-e975d7954719 |
| 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] | 7.306 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 2.204 |
| Direct band gap (PBE) [eV] | 2.217 |
| gap_dir_nosoc | 2.287 |
| Vacuum level [eV] | 2.717 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.102 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.204 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.000 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.010 |
| Direct band gap (HSE06) [eV] | 3.034 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.237 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.742 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.732 |
| Interband polarizability (x) [Å] | 4.537 |
| Interband polarizability (y) [Å] | 4.861 |
| Interband polarizability (z) [Å] | 0.634 |
| Static polarizability (phonons) (x) [Å] | 3.769 |
| Static polarizability (phonons + electrons) (x) [Å] | 8.305 |
| Static polarizability (phonons) (y) [Å] | 5.644 |
| Static polarizability (phonons + electrons) (y) [Å] | 10.504 |
| Static polarizability (phonons) (z) [Å] | 0.058 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.692 |
| Energy [eV] | -44.243 |
| 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] | 0.017 |
| Heat of formation [eV/atom] | -0.839 |
