| Structure info | |
|---|---|
| Layer group | cm2m |
| Layer group number | 35 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.088 |
| Heat of formation [eV/atom] | -0.768 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.476 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 35 |
| Layer group | cm2m |
| Space group number (bulk in AA-stacking) | 38 |
| Space group (bulk in AA-stacking) | Amm2 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Se3Al2 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 12.776 |
| Thickness [Å] | 6.490 |
| Al2Se3 (1Al2Se3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.77 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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] | -0.05 |
| Cij (N/m) | xx | yy | xy |
| xx | 79.15 | 21.75 | -5.63 |
| yy | 22.06 | 90.70 | 10.91 |
| xy | -3.77 | 10.18 | 53.20 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 46.30 N/m |
| Eigenvalue 1 | 68.60 N/m |
| Eigenvalue 2 | 108.15 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.476 |
| Direct band gap (PBE) | 1.476 |
| Valence band maximum wrt. vacuum (PBE) | -4.831 |
| Conduction band minimum wrt. vacuum (PBE) | -3.355 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Al | 2.06 |
| 1 | Al | 2.06 |
| 2 | Se | -1.38 |
| 3 | Se | -1.38 |
| 4 | Se | -1.35 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Al2Se3-2 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | Se3Al2 |
| Reduced formula | Se3Al2 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 12.776 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Al2Se3/Al2Se3-a7aa5e9e460c |
| Old uid | Al2Se3-6a56e6838687 |
| Space group (bulk in AA-stacking) | Amm2 |
| Space group number (bulk in AA-stacking) | 38 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 35 |
| Layer group | cm2m |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 6.490 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.476 |
| Direct band gap (PBE) [eV] | 1.476 |
| gap_dir_nosoc | 1.493 |
| Vacuum level [eV] | 4.264 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.093 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.831 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.355 |
| minhessianeig | -0.050 |
| Dynamically stable | No |
| Energy [eV] | -21.767 |
| 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] | 0.088 |
| Heat of formation [eV/atom] | -0.768 |
