| Structure info | |
|---|---|
| Layer group | c211 |
| Layer group number | 10 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.050 |
| Heat of formation [eV/atom] | -0.807 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.319 |
| Band gap (HSE06) [eV] | 2.034 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 10 |
| Layer group | c211 |
| Space group number (bulk in AA-stacking) | 5 |
| Space group (bulk in AA-stacking) | C2 |
| Point group | 2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Al4Se6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 24.134 |
| Thickness [Å] | 6.074 |
| Al4Se6 (2Al2Se3-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.81 |
| Energy above convex hull [eV/atom] | 0.05 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 90.02 | 35.16 | 0.00 |
| yy | 35.69 | 113.76 | 0.00 |
| xy | -0.00 | -0.00 | 70.50 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 64.53 N/m |
| Eigenvalue 1 | 70.50 N/m |
| Eigenvalue 2 | 139.24 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.46 | 0.11 | 0.00 |
| y | 0.00 | -0.00 | 0.75 |
| z | 0.00 | -0.00 | -0.02 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.04 | 0.05 | 0.00 |
| y | 0.00 | -0.00 | 0.02 |
| z | -0.00 | -0.00 | -0.01 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.319 |
| Direct band gap (PBE) | 1.376 |
| Valence band maximum wrt. vacuum (PBE) | -5.990 |
| Conduction band minimum wrt. vacuum (PBE) | -4.671 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.034 |
| Direct band gap (HSE06) | 2.082 |
| Valence band maximum wrt. vacuum (HSE06) | -6.501 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.468 |
| ZAlij | ux | uy | uz |
| Px | 3.17 | -0.30 | 0.06 |
| Py | -0.30 | 3.51 | -0.10 |
| Pz | -0.01 | -0.03 | 0.45 |
| ZAlij | ux | uy | uz |
| Px | 3.17 | -0.30 | 0.06 |
| Py | -0.30 | 3.51 | -0.10 |
| Pz | -0.01 | -0.03 | 0.45 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | -0.03 | -0.01 |
| Py | -0.10 | -2.02 | 0.09 |
| Pz | 0.01 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | -0.03 | -0.01 |
| Py | -0.10 | -2.02 | 0.09 |
| Pz | 0.01 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -2.11 | -0.00 | -0.00 |
| Py | 0.00 | -2.99 | 0.02 |
| Pz | 0.00 | 0.06 | -0.46 |
| ZAlij | ux | uy | uz |
| Px | 3.17 | 0.30 | -0.06 |
| Py | 0.30 | 3.51 | -0.10 |
| Pz | 0.01 | -0.03 | 0.45 |
| ZAlij | ux | uy | uz |
| Px | 3.17 | 0.30 | -0.06 |
| Py | 0.30 | 3.51 | -0.10 |
| Pz | 0.01 | -0.03 | 0.45 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | 0.03 | 0.01 |
| Py | 0.10 | -2.02 | 0.09 |
| Pz | -0.01 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | 0.03 | 0.01 |
| Py | 0.10 | -2.02 | 0.09 |
| Pz | -0.01 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -2.11 | -0.00 | -0.00 |
| Py | -0.00 | -2.99 | 0.02 |
| Pz | -0.00 | 0.06 | -0.46 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.05 |
| 1 | Al | 2.05 |
| 2 | Al | 2.05 |
| 3 | Al | 2.05 |
| 4 | Se | -1.34 |
| 5 | Se | -1.34 |
| 6 | Se | -1.34 |
| 7 | Se | -1.34 |
| 8 | Se | -1.42 |
| 9 | Se | -1.42 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.729 |
| Interband polarizability (y) [Å] | 5.028 |
| Interband polarizability (z) [Å] | 0.607 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 4.47 |
| Phonons only (y) | 18.63 |
| Phonons only (z) | 0.09 |
| Total (phonons + electrons) (x) | 9.20 |
| Total (phonons + electrons) (y) | 23.66 |
| Total (phonons + electrons) (z) | 0.70 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Al2Se3-3 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Al4Se6 |
| Reduced formula | Al2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 24.134 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Al2Se3/Al4Se6-02a889d9a89a |
| Old uid | Al4Se6-5f5967159e45 |
| Space group (bulk in AA-stacking) | C2 |
| Space group number (bulk in AA-stacking) | 5 |
| Point group | 2 |
| Inversion symmetry | No |
| Layer group number | 10 |
| Layer group | c211 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 6.074 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.319 |
| Direct band gap (PBE) [eV] | 1.376 |
| gap_dir_nosoc | 1.399 |
| Vacuum level [eV] | 4.733 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.331 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.990 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.671 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.034 |
| Direct band gap (HSE06) [eV] | 2.082 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.484 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.501 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.468 |
| Interband polarizability (x) [Å] | 4.729 |
| Interband polarizability (y) [Å] | 5.028 |
| Interband polarizability (z) [Å] | 0.607 |
| Static polarizability (phonons) (x) [Å] | 4.474 |
| Static polarizability (phonons + electrons) (x) [Å] | 9.203 |
| Static polarizability (phonons) (y) [Å] | 18.632 |
| Static polarizability (phonons + electrons) (y) [Å] | 23.660 |
| Static polarizability (phonons) (z) [Å] | 0.093 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.699 |
| Energy [eV] | -43.921 |
| 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] | 0.050 |
| Heat of formation [eV/atom] | -0.807 |
