| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.032 |
| Heat of formation [eV/atom] | -0.685 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.642 |
| Band gap (HSE06) [eV] | 2.356 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Se2Al2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 19.060 |
| Thickness [Å] | 3.221 |
| Al2Se2 (2AlSe-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.69 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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 | -7.52 | 1.40 | -0.01 |
| X | 0.59 | -3.92 | -0.38 |
| A1 | -1.14 | -3.17 | 1.10 |
| Y | -0.52 | -3.14 | -1.28 |
| kVBM | 1.50 | -2.63 | -0.01 |
| xx | yy | xy | |
| Band gap [eV] | -4.36 | 1.21 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.86 | -1.41 | -0.01 |
| X | -1.38 | -4.97 | 0.76 |
| A1 | 4.06 | -0.31 | -2.35 |
| Y | 2.73 | -0.99 | 1.46 |
| kCBM | -2.86 | -1.41 | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 41.97 | 1.97 | 0.04 |
| yy | 3.12 | 38.28 | 0.01 |
| xy | -0.00 | -0.00 | 18.63 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 18.63 N/m |
| Eigenvalue 1 | 37.03 N/m |
| Eigenvalue 2 | 43.22 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.642 |
| Direct band gap (PBE) | 2.584 |
| Valence band maximum wrt. vacuum (PBE) | -5.158 |
| Conduction band minimum wrt. vacuum (PBE) | -3.516 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.356 |
| Direct band gap (HSE06) | 3.360 |
| Valence band maximum wrt. vacuum (HSE06) | -5.589 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.233 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.45 m0 |
| Max eff. mass | 3.05 m0 |
| DOS eff. mass | 1.17 m0 |
| Crystal coordinates | [0.097, 0.452] |
| Warping parameter | -0.000 |
| Barrier height | > 8.1 meV |
| Distance to barrier | > 0.0176 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.29 m0 |
| Max eff. mass | 0.37 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | > 120.5 meV |
| Distance to barrier | > 0.0176 Å-1 |
| ZSeij | ux | uy | uz |
| Px | -2.20 | -0.00 | -0.00 |
| Py | -0.00 | -1.94 | 0.15 |
| Pz | 0.00 | 0.04 | -0.24 |
| ZAlij | ux | uy | uz |
| Px | 2.20 | 0.00 | 0.00 |
| Py | -0.00 | 1.94 | -0.15 |
| Pz | 0.00 | -0.04 | 0.24 |
| ZSeij | ux | uy | uz |
| Px | -2.20 | -0.00 | -0.00 |
| Py | -0.00 | -1.94 | 0.15 |
| Pz | 0.00 | 0.04 | -0.24 |
| ZAlij | ux | uy | uz |
| Px | 2.20 | 0.00 | 0.00 |
| Py | 0.00 | 1.94 | -0.15 |
| Pz | -0.00 | -0.04 | 0.24 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -1.43 |
| 1 | Se | -1.43 |
| 2 | Al | 1.48 |
| 3 | Al | 1.38 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AlSe-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Se2Al2 |
| Reduced formula | SeAl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 19.060 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AlSe/Al2Se2-22f91230bb3e |
| Old uid | Al2Se2-812d7e985061 |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.221 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 1.642 |
| Direct band gap (PBE) [eV] | 2.584 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 2.598 |
| Vacuum level [eV] | 1.464 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.337 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.158 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.516 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.356 |
| Direct band gap (HSE06) [eV] | 3.360 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.411 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.589 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.233 |
| Energy [eV] | -17.183 |
| 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] | 0.032 |
| Heat of formation [eV/atom] | -0.685 |
