| Structure info | |
|---|---|
| Layer group | pm11 |
| Layer group number | 11 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.051 |
| Heat of formation [eV/atom] | -0.482 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.387 |
| Band gap (HSE06) [eV] | 2.040 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 11 |
| Layer group | pm11 |
| Space group number (bulk in AA-stacking) | 6 |
| Space group (bulk in AA-stacking) | Pm |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | In2Se3 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 28.107 |
| Thickness [Å] | 3.492 |
| In2Se3 (1In2Se3-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.48 |
| Energy above convex hull [eV/atom] | 0.05 |
| 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] | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 41.98 | 5.51 | -0.02 |
| yy | 6.07 | 30.62 | -0.01 |
| xy | -0.02 | 0.01 | 9.26 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 9.26 N/m |
| Eigenvalue 1 | 28.19 N/m |
| Eigenvalue 2 | 44.41 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | 0.01 |
| y | -0.05 | -0.08 | 0.00 |
| z | 0.01 | 0.01 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.08 |
| y | -0.09 | 0.09 | 0.00 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.387 |
| Direct band gap (PBE) | 1.394 |
| Valence band maximum wrt. vacuum (PBE) | -5.856 |
| Conduction band minimum wrt. vacuum (PBE) | -4.469 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.040 |
| Direct band gap (HSE06) | 2.046 |
| Valence band maximum wrt. vacuum (HSE06) | -6.349 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.309 |
| ZSeij | ux | uy | uz |
| Px | -2.21 | -0.00 | -0.00 |
| Py | -0.00 | -2.96 | -0.31 |
| Pz | -0.00 | -0.08 | -0.17 |
| ZSeij | ux | uy | uz |
| Px | -2.48 | 0.00 | 0.00 |
| Py | 0.00 | -1.99 | 0.32 |
| Pz | -0.00 | 0.04 | -0.29 |
| ZInij | ux | uy | uz |
| Px | 2.70 | 0.00 | -0.00 |
| Py | 0.00 | 3.74 | -0.58 |
| Pz | 0.00 | -0.04 | 0.38 |
| ZSeij | ux | uy | uz |
| Px | -2.20 | 0.00 | 0.00 |
| Py | -0.00 | -1.95 | 0.10 |
| Pz | -0.00 | 0.02 | -0.35 |
| ZInij | ux | uy | uz |
| Px | 4.18 | -0.00 | -0.00 |
| Py | -0.00 | 3.17 | 0.47 |
| Pz | 0.00 | 0.06 | 0.43 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -0.70 |
| 1 | Se | -0.67 |
| 2 | Se | -0.67 |
| 3 | In | 1.05 |
| 4 | In | 0.99 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.807 |
| Interband polarizability (y) [Å] | 2.681 |
| Interband polarizability (z) [Å] | 0.356 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.55 |
| Phonons only (y) | 2.29 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 5.36 |
| Total (phonons + electrons) (y) | 4.97 |
| Total (phonons + electrons) (z) | 0.38 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1In2Se3-3 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | In2Se3 |
| Reduced formula | In2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 28.107 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/In2Se3/In2Se3-681ffe4bc76c |
| Old uid | In2Se3-8b6ebc2c4a11 |
| Space group (bulk in AA-stacking) | Pm |
| Space group number (bulk in AA-stacking) | 6 |
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 11 |
| Layer group | pm11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.492 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.387 |
| Direct band gap (PBE) [eV] | 1.394 |
| gap_dir_nosoc | 1.396 |
| Vacuum level [eV] | 2.688 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.162 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.856 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.469 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.007 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.040 |
| Direct band gap (HSE06) [eV] | 2.046 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.329 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.349 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.309 |
| Interband polarizability (x) [Å] | 2.807 |
| Interband polarizability (y) [Å] | 2.681 |
| Interband polarizability (z) [Å] | 0.356 |
| Static polarizability (phonons) (x) [Å] | 2.550 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.357 |
| Static polarizability (phonons) (y) [Å] | 2.287 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.968 |
| Static polarizability (phonons) (z) [Å] | 0.023 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.379 |
| Energy [eV] | -18.386 |
| 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] | 0.051 |
| Heat of formation [eV/atom] | -0.482 |
