| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | exfoliated02-21 |
| ICSD id of parent bulk structure | ICSD 602266 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.038 |
| Heat of formation [eV/atom] | -0.496 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.435 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | In2Se3 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 13.895 |
| Thickness [Å] | 6.452 |
| In2Se3 (1In2Se3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.50 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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] | -2.06 |
| Cij (N/m) | xx | yy | xy |
| xx | 82.21 | 26.25 | -0.07 |
| yy | 25.65 | 83.01 | -0.07 |
| xy | -0.00 | 0.00 | 56.67 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 56.66 N/m |
| Eigenvalue 1 | 56.67 N/m |
| Eigenvalue 2 | 108.56 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.435 |
| Direct band gap (PBE) | 0.602 |
| Valence band maximum wrt. vacuum (PBE) | -6.119 |
| Conduction band minimum wrt. vacuum (PBE) | -5.684 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.34 m0 |
| Max eff. mass | 0.36 m0 |
| DOS eff. mass | 0.35 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 69.2 meV |
| Distance to barrier | > 0.018 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.14 m0 |
| Max eff. mass | 0.56 m0 |
| DOS eff. mass | 0.28 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.006 |
| Barrier height | > 93.0 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 1.06 |
| 1 | Se | -0.64 |
| 2 | In | 1.06 |
| 3 | Se | -0.83 |
| 4 | Se | -0.64 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1In2Se3-2 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | In2Se3 |
| Reduced formula | In2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 13.895 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/In2Se3 |
| Old uid | In2Se3-90f1f063eb5f |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 6.452 |
| Structure origin | exfoliated02-21 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.435 |
| Direct band gap (PBE) [eV] | 0.602 |
| gap_dir_nosoc | 0.695 |
| Vacuum level [eV] | 2.797 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.901 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.119 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.684 |
| minhessianeig | -2.060 |
| Dynamically stable | No |
| Energy [eV] | -18.454 |
| ICSD id of parent bulk structure | ICSD 602266 |
| 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] | 0.038 |
| Heat of formation [eV/atom] | -0.496 |
