| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.003 |
| Heat of formation [eV/atom] | -0.534 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.321 |
| Band gap (HSE06) [eV] | 1.963 |
| 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 | In2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.449 |
| Thickness [Å] | 5.356 |
| In2Se2 (2InSe-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.53 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 2.04 | 2.02 | -0.00 |
| M | 0.94 | 2.00 | -0.78 |
| K | 1.09 | 1.06 | -0.00 |
| kVBM | 2.38 | 2.52 | -0.14 |
| xx | yy | xy | |
| Band gap [eV] | -8.39 | -8.60 | 0.14 |
| DCB [eV] | xx | yy | xy |
| Γ | -6.01 | -6.08 | 0.00 |
| M | -0.13 | -4.84 | 4.20 |
| K | -0.17 | -0.16 | -0.00 |
| kCBM | -6.01 | -6.08 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 50.46 | 11.73 | 0.03 |
| yy | 12.29 | 50.44 | 0.03 |
| xy | -0.01 | -0.00 | 39.63 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 38.45 N/m |
| Eigenvalue 1 | 39.63 N/m |
| Eigenvalue 2 | 62.46 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.321 |
| Direct band gap (PBE) | 1.359 |
| Valence band maximum wrt. vacuum (PBE) | -5.894 |
| Conduction band minimum wrt. vacuum (PBE) | -4.573 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.963 |
| Direct band gap (HSE06) | 1.998 |
| Valence band maximum wrt. vacuum (HSE06) | -6.351 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.389 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 2.13 m0 |
| Max eff. mass | 22.05 m0 |
| DOS eff. mass | 6.85 m0 |
| Crystal coordinates | [0.128, 0.000] |
| Warping parameter | -0.035 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 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 | > 231.0 meV |
| Distance to barrier | > 0.0177 Å-1 |
| ZInij | ux | uy | uz |
| Px | 2.47 | 0.00 | 0.00 |
| Py | 0.00 | 2.47 | -0.00 |
| Pz | 0.00 | -0.00 | 0.26 |
| ZSeij | ux | uy | uz |
| Px | -2.47 | -0.00 | -0.00 |
| Py | -0.00 | -2.47 | 0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| ZSeij | ux | uy | uz |
| Px | -2.47 | -0.00 | -0.00 |
| Py | -0.00 | -2.47 | 0.00 |
| Pz | 0.00 | -0.00 | -0.26 |
| ZInij | ux | uy | uz |
| Px | 2.47 | 0.00 | 0.00 |
| Py | 0.00 | 2.47 | -0.00 |
| Pz | -0.00 | 0.00 | 0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 0.67 |
| 1 | Se | -0.69 |
| 2 | Se | -0.69 |
| 3 | In | 0.71 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.204 |
| Interband polarizability (y) [Å] | 4.204 |
| Interband polarizability (z) [Å] | 0.561 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.63 |
| Phonons only (y) | 2.63 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 6.83 |
| Total (phonons + electrons) (y) | 6.83 |
| Total (phonons + electrons) (z) | 0.58 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2InSe-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | In2Se2 |
| Reduced formula | InSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.449 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/InSe/In2Se2-178396d52e5c |
| Old uid | In2Se2-178396d52e5c |
| 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] | 5.356 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.321 |
| Direct band gap (PBE) [eV] | 1.359 |
| gap_dir_nosoc | 1.408 |
| Vacuum level [eV] | 3.955 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.234 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.894 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.573 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.963 |
| Direct band gap (HSE06) [eV] | 1.998 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.267 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.351 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.389 |
| Interband polarizability (x) [Å] | 4.204 |
| Interband polarizability (y) [Å] | 4.204 |
| Interband polarizability (z) [Å] | 0.561 |
| Static polarizability (phonons) (x) [Å] | 2.627 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.831 |
| Static polarizability (phonons) (y) [Å] | 2.627 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.831 |
| Static polarizability (phonons) (z) [Å] | 0.022 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.583 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -14.629 |
| 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] | 0.003 |
| Heat of formation [eV/atom] | -0.534 |
