| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.236 |
| Heat of formation [eV/atom] | -0.209 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | InSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 14.504 |
| Thickness [Å] | 3.521 |
| InSe2 (1InSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.21 |
| Energy above convex hull [eV/atom] | 0.24 |
| 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] | -1.31 |
| Cij (N/m) | xx | yy | xy |
| xx | 25.33 | 4.70 | -0.00 |
| yy | 4.70 | 25.33 | -0.00 |
| xy | 0.00 | 0.00 | 6.07 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.07 N/m |
| Eigenvalue 1 | 20.63 N/m |
| Eigenvalue 2 | 30.03 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.995 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 0.96 |
| 1 | Se | -0.48 |
| 2 | Se | -0.48 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.907 |
| Interband polarizability (y) [Å] | 6.841 |
| Interband polarizability (z) [Å] | 0.413 |
| Plasma frequency (x) [eV Å0.5] | 6.770 |
| Plasma frequency (y) [eV Å0.5] | 6.777 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1InSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | InSe2 |
| Reduced formula | InSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 14.504 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/InSe2/InSe2-47382673eb36 |
| Old uid | InSe2-47382673eb36 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.521 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.060 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.995 |
| minhessianeig | -1.314 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 6.907 |
| Interband polarizability (y) [Å] | 6.841 |
| Interband polarizability (z) [Å] | 0.413 |
| Plasma frequency (x) [eV Å0.5] | 6.770 |
| Plasma frequency (y) [eV Å0.5] | 6.777 |
| Energy [eV] | -10.355 |
| Magnetic | No |
| 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] | 0.236 |
| Heat of formation [eV/atom] | -0.209 |
