| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | exfoliated02-21 |
| ICSD id of parent bulk structure | ICSD 83363 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.011 |
| Heat of formation [eV/atom] | -0.962 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.064 |
| Band gap (HSE06) [eV] | 1.984 |
| MgAl2Se4 (1MgAl2Se4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.96 |
| Energy above convex hull [eV/atom] | 0.01 |
| Monolayers from C2DB | |
|---|---|
| Mg4Se4, (4MgSe-1) | -1.18 eV/atom |
| Al2Mg2Se5, (1Al2Mg2Se5-1) | -1.03 eV/atom |
| MgAl2Se4, (1MgAl2Se4-1) | -0.96 eV/atom |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 109.07 | 38.58 | 0.05 |
| yy | 38.49 | 109.00 | 0.05 |
| xy | -0.00 | -0.00 | 73.08 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 70.50 N/m |
| Eigenvalue 1 | 73.08 N/m |
| Eigenvalue 2 | 147.57 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -4.84 | -4.81 | -0.02 |
| M | -0.15 | -4.75 | 3.89 |
| K | 1.41 | 1.41 | -0.01 |
| kVBM | -4.84 | -4.81 | -0.02 |
| xx | yy | xy | |
| Band Gap | -3.72 | -3.75 | 0.02 |
| DCB (eV) | xx | yy | xy |
| Γ | -8.56 | -8.57 | 0.00 |
| M | -0.47 | -6.96 | 5.72 |
| K | 0.86 | 0.86 | -0.00 |
| kCBM | -8.56 | -8.57 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.59 m0 |
| Max eff. mass | 0.61 m0 |
| DOS eff. mass | 0.60 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 73.5 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.19 m0 |
| Max eff. mass | 0.19 m0 |
| DOS eff. mass | 0.19 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 261.4 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.98 |
| KVP: Direct band gap (HSE06) [eV] | 1.98 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.42 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -3.44 eV |
| ZMgij | ux | uy | uz |
| Px | 2.35 | -0.00 | -0.00 |
| Py | -0.00 | 2.35 | 0.00 |
| Pz | 0.00 | 0.00 | 0.46 |
| ZAlij | ux | uy | uz |
| Px | 2.56 | -0.00 | -0.00 |
| Py | 0.00 | 2.56 | 0.00 |
| Pz | -0.00 | -0.00 | 0.51 |
| ZSeij | ux | uy | uz |
| Px | -2.21 | 0.00 | 0.00 |
| Py | 0.00 | -2.21 | -0.00 |
| Pz | -0.00 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -1.53 | 0.00 | 0.00 |
| Py | 0.00 | -1.53 | -0.00 |
| Pz | -0.00 | 0.00 | -0.52 |
| ZAlij | ux | uy | uz |
| Px | 2.56 | -0.00 | -0.00 |
| Py | 0.00 | 2.56 | 0.00 |
| Pz | -0.00 | -0.00 | 0.51 |
| ZSeij | ux | uy | uz |
| Px | -2.21 | 0.00 | 0.00 |
| Py | 0.00 | -2.21 | -0.00 |
| Pz | -0.00 | 0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -1.53 | 0.00 | 0.00 |
| Py | 0.00 | -1.53 | -0.00 |
| Pz | 0.00 | 0.00 | -0.52 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 4.700 |
| Static interband polarizability at (y) [Å] | 4.700 |
| Static interband polarizability at (z) [Å] | 0.822 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 3.98 |
| Phonons only (y) | 3.98 |
| Phonons only (z) | 0.07 |
| Total (phonons + electrons) (x) | 8.68 |
| Total (phonons + electrons) (y) | 8.68 |
| Total (phonons + electrons) (z) | 0.89 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mg | 1.63 |
| 1 | Al | 2.06 |
| 2 | Al | 2.06 |
| 3 | Se | -1.39 |
| 4 | Se | -1.39 |
| 5 | Se | -1.49 |
| 6 | Se | -1.49 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MgAl2Se4-1 |
| Number of atoms | 7 |
| Number of species | 3 |
| Formula | MgAl2Se4 |
| Reduced formula | MgAl2Se4 |
| Stoichiometry | AB2C4 |
| Unit cell area [Å2] | 13.304 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/3el/Al6Mg3Se12 |
| Old uid | MgAl2Se4-6abc5afac004 |
| Inversion symmetry | Yes |
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | exfoliated02-21 |
| Band gap [eV] | 1.064 |
| gap_dir | 1.064 |
| gap_dir_nosoc | 1.203 |
| Vacuum level [eV] | 2.983 |
| Fermi level [eV] | -1.321 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.984 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 1.984 |
| vbm_hse | -2.440 |
| cbm_hse | -0.456 |
| Static interband polarizability at (x) [Å] | 4.700 |
| Static interband polarizability at (y) [Å] | 4.700 |
| Static interband polarizability at (z) [Å] | 0.822 |
| Static polarizability (phonons) (x) [Å] | 3.982 |
| Static polarizability (phonons + electrons) (x) [Å] | 8.682 |
| Static polarizability (phonons) (y) [Å] | 3.980 |
| Static polarizability (phonons + electrons) (y) [Å] | 8.681 |
| Static polarizability (phonons) (z) [Å] | 0.068 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.890 |
| Energy [eV] | -29.756 |
| ICSD id of parent bulk structure | ICSD 83363 |
| Magnetic state | NM |
| 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] | 0.011 |
| Heat of formation [eV/atom] | -0.962 |
