| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.096 |
| Heat of formation [eV/atom] | -0.721 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Se4Al3 |
| Stoichiometry | A3B4 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 12.153 |
| Thickness [Å] | 9.154 |
| Al3Se4 (1Al3Se4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.72 |
| Energy above convex hull [eV/atom] | 0.10 |
| 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 | 136.31 | 44.93 | 0.00 |
| yy | 44.74 | 136.34 | -0.00 |
| xy | -0.00 | -0.00 | 93.11 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 91.49 N/m |
| Eigenvalue 1 | 93.11 N/m |
| Eigenvalue 2 | 181.16 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.625 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 1.81 |
| 1 | Al | 1.89 |
| 2 | Al | 1.89 |
| 3 | Se | -1.34 |
| 4 | Se | -1.34 |
| 5 | Se | -1.45 |
| 6 | Se | -1.45 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.267 |
| Interband polarizability (y) [Å] | 7.267 |
| Interband polarizability (z) [Å] | 0.854 |
| Plasma frequency (x) [eV Å0.5] | 10.272 |
| Plasma frequency (y) [eV Å0.5] | 10.272 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Al3Se4-1 |
| Number of atoms | 7 |
| Number of species | 2 |
| Formula | Se4Al3 |
| Reduced formula | Se4Al3 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 12.153 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A3B4/Al3Se4/Al3Se4-736198605ebb |
| Old uid | Al3Se4-47bec5da82d5 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 9.154 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.424 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.625 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 7.267 |
| Interband polarizability (y) [Å] | 7.267 |
| Interband polarizability (z) [Å] | 0.854 |
| Plasma frequency (x) [eV Å0.5] | 10.272 |
| Plasma frequency (y) [eV Å0.5] | 10.272 |
| Energy [eV] | -30.192 |
| 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] | 0.096 |
| Heat of formation [eV/atom] | -0.721 |
