| Structure info | |
|---|---|
| Layer group | c211 |
| Layer group number | 10 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.018 |
| Heat of formation [eV/atom] | -0.364 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.487 |
| Band gap (HSE06) [eV] | 2.286 |
| 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 | In2Se5 |
| Stoichiometry | A2B5 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 33.309 |
| Thickness [Å] | 3.607 |
| In2Se5 (1In2Se5-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.36 |
| Energy above convex hull [eV/atom] | 0.02 |
| Monolayers from C2DB | |
|---|---|
| In2Se2 (2InSe-1) | -0.54 eV/atom |
| In2Se2 (2InSe-2) | -0.53 eV/atom |
| In4Se6 (2In2Se3-1) | -0.53 eV/atom |
| In2Se3 (1In2Se3-1) | -0.53 eV/atom |
| In8Se12 (4In2Se3-1) | -0.51 eV/atom |
| In3Se4 (1In3Se4-1) | -0.51 eV/atom |
| In2Se2 (2InSe-3) | -0.50 eV/atom |
| In2Se3 (1In2Se3-2) | -0.50 eV/atom |
| Se12In13 (1Se12In13-1) | -0.49 eV/atom |
| In2Se3 (1In2Se3-3) | -0.48 eV/atom |
| Se12In14 (2Se6In7-1) | -0.44 eV/atom |
| Se12In15 (3Se4In5-1) | -0.42 eV/atom |
| In2Se2 (2InSe-4) | -0.39 eV/atom |
| In2Se5, (1In2Se5-1) | -0.36 eV/atom |
| In2Se2 (2InSe-5) | -0.29 eV/atom |
| In2Se2 (2InSe-6) | -0.23 eV/atom |
| In2Se4 (2InSe2-1) | -0.22 eV/atom |
| InSe2 (1InSe2-1) | -0.21 eV/atom |
| In2Se3 (1In2Se3-4) | -0.16 eV/atom |
| In2Se4 (2InSe2-2) | -0.16 eV/atom |
| In2Se4 (2InSe2-3) | -0.11 eV/atom |
| In2Se4 (2InSe2-4) | -0.04 eV/atom |
| InSe4 (1InSe4-1) | 0.04 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 | -0.16 | -0.82 | -0.00 |
| X | -0.01 | -0.91 | 0.24 |
| A1 | 1.68 | -0.02 | -0.53 |
| Y | 0.57 | -0.68 | -1.11 |
| kVBM | -0.85 | -0.99 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.39 | 1.52 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.24 | 0.53 | 0.00 |
| X | -0.84 | -0.29 | 0.01 |
| A1 | -0.42 | -1.64 | 1.06 |
| Y | -0.43 | -0.95 | 0.12 |
| kCBM | -2.24 | 0.53 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 24.22 | 2.59 | -0.00 |
| yy | 2.04 | 8.00 | -0.01 |
| xy | -0.00 | -0.00 | 10.85 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 7.68 N/m |
| Eigenvalue 1 | 10.85 N/m |
| Eigenvalue 2 | 24.54 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.30 | 0.05 | -0.00 |
| y | 0.00 | 0.00 | 0.04 |
| z | -0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.04 | 0.03 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | 0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.487 |
| Direct band gap (PBE) | 1.669 |
| Valence band maximum wrt. vacuum (PBE) | -5.351 |
| Conduction band minimum wrt. vacuum (PBE) | -3.864 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.286 |
| Direct band gap (HSE06) | 2.430 |
| Valence band maximum wrt. vacuum (HSE06) | -5.917 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.631 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.39 m0 |
| Max eff. mass | 1.06 m0 |
| DOS eff. mass | 0.67 m0 |
| Crystal coordinates | [0.000, 0.488] |
| Warping parameter | -0.016 |
| Barrier height | > 27.5 meV |
| Distance to barrier | > 0.0157 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.39 m0 |
| Max eff. mass | 0.65 m0 |
| DOS eff. mass | 0.49 m0 |
| Crystal coordinates | [0.002, -0.001] |
| Warping parameter | 0.002 |
| Barrier height | > 71.0 meV |
| Distance to barrier | > 0.0157 Å-1 |
| ZSeij | ux | uy | uz |
| Px | 3.16 | 0.00 | -0.00 |
| Py | -0.00 | -0.38 | 1.15 |
| Pz | 0.00 | 0.13 | 0.28 |
| ZSeij | ux | uy | uz |
| Px | -2.15 | 0.08 | 0.32 |
| Py | 0.07 | -1.19 | -0.20 |
| Pz | 0.06 | -0.07 | -0.21 |
| ZSeij | ux | uy | uz |
| Px | -2.46 | 0.05 | 0.03 |
| Py | 0.06 | -1.40 | 0.65 |
| Pz | -0.00 | -0.00 | -0.27 |
| ZInij | ux | uy | uz |
| Px | 3.04 | 0.07 | 0.04 |
| Py | -0.03 | 2.77 | -1.03 |
| Pz | -0.00 | 0.01 | 0.33 |
| ZInij | ux | uy | uz |
| Px | 3.04 | -0.07 | -0.04 |
| Py | 0.03 | 2.77 | -1.03 |
| Pz | 0.00 | 0.01 | 0.33 |
| ZSeij | ux | uy | uz |
| Px | -2.15 | -0.08 | -0.32 |
| Py | -0.07 | -1.19 | -0.20 |
| Pz | -0.06 | -0.07 | -0.21 |
| ZSeij | ux | uy | uz |
| Px | -2.46 | -0.05 | -0.03 |
| Py | -0.06 | -1.40 | 0.65 |
| Pz | 0.00 | -0.00 | -0.27 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | 0.02 |
| 1 | In | 1.00 |
| 2 | Se | -0.33 |
| 3 | Se | -0.33 |
| 4 | Se | -0.68 |
| 5 | Se | -0.68 |
| 6 | In | 1.00 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.551 |
| Interband polarizability (y) [Å] | 2.708 |
| Interband polarizability (z) [Å] | 0.409 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 4.24 |
| Phonons only (y) | 1.24 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 7.79 |
| Total (phonons + electrons) (y) | 3.95 |
| Total (phonons + electrons) (z) | 0.43 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1In2Se5-1 |
| Number of atoms | 7 |
| Number of species | 2 |
| Formula | In2Se5 |
| Reduced formula | In2Se5 |
| Stoichiometry | A2B5 |
| Unit cell area [Å2] | 33.309 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B5/In2Se5/In2Se5-c60f5837ac9c |
| Old uid | In2Se5-dae344591476 |
| 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] | 3.607 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 1.487 |
| Direct band gap (PBE) [eV] | 1.669 |
| gap_dir_nosoc | 1.690 |
| Vacuum level [eV] | 1.641 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.607 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.351 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.864 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.286 |
| Direct band gap (HSE06) [eV] | 2.430 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.774 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.917 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.631 |
| Interband polarizability (x) [Å] | 3.551 |
| Interband polarizability (y) [Å] | 2.708 |
| Interband polarizability (z) [Å] | 0.409 |
| Static polarizability (phonons) (x) [Å] | 4.238 |
| Static polarizability (phonons + electrons) (x) [Å] | 7.789 |
| Static polarizability (phonons) (y) [Å] | 1.238 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.946 |
| Static polarizability (phonons) (z) [Å] | 0.023 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.432 |
| Energy [eV] | -25.486 |
| 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] | 0.018 |
| Heat of formation [eV/atom] | -0.364 |
