| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.002 |
| Heat of formation [eV/atom] | -0.531 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.136 |
| Band gap (HSE06) [eV] | 1.731 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 32 |
| Layer group | pm2_1n |
| Space group number (bulk in AA-stacking) | 31 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | In4Se6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 27.928 |
| Thickness [Å] | 7.669 |
| In4Se6 (2In2Se3-1) | |
|---|---|
| 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 | -2.49 | -0.34 | 0.00 |
| X | 2.32 | 0.52 | 0.00 |
| S | 1.13 | -3.09 | 0.00 |
| Y | -2.12 | 2.09 | 0.00 |
| kVBM | -2.35 | 0.64 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.11 | -4.39 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -3.46 | -3.75 | 0.00 |
| X | 2.86 | -2.78 | 0.00 |
| S | 1.61 | -3.61 | 0.00 |
| Y | -2.58 | -2.15 | 0.00 |
| kCBM | -3.46 | -3.75 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 62.84 | 22.33 | -0.00 |
| yy | 22.24 | 84.16 | 0.00 |
| xy | 0.00 | 0.00 | 38.82 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 38.82 N/m |
| Eigenvalue 1 | 48.80 N/m |
| Eigenvalue 2 | 98.20 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | 0.21 |
| y | 0.21 | -0.19 | 0.00 |
| z | -0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | -0.06 |
| y | -0.06 | 0.16 | 0.00 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.136 |
| Direct band gap (PBE) | 1.158 |
| Valence band maximum wrt. vacuum (PBE) | -6.183 |
| Conduction band minimum wrt. vacuum (PBE) | -5.047 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.731 |
| Direct band gap (HSE06) | 1.754 |
| Valence band maximum wrt. vacuum (HSE06) | -6.710 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.979 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.29 m0 |
| Max eff. mass | 11.63 m0 |
| DOS eff. mass | 0.80 m0 |
| Crystal coordinates | [0.008, 0.204] |
| Warping parameter | -0.035 |
| Barrier height | > 12.9 meV |
| Distance to barrier | > 0.0156 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.18 m0 |
| Max eff. mass | 0.27 m0 |
| DOS eff. mass | 0.22 m0 |
| Crystal coordinates | [0.001, 0.000] |
| Warping parameter | 0.007 |
| Barrier height | > 122.1 meV |
| Distance to barrier | > 0.0151 Å-1 |
| ZInij | ux | uy | uz |
| Px | 4.17 | 0.00 | -0.00 |
| Py | 0.00 | 3.94 | 0.26 |
| Pz | -0.00 | 0.15 | 0.52 |
| ZInij | ux | uy | uz |
| Px | 2.87 | -0.00 | 0.00 |
| Py | 0.00 | 3.36 | 0.39 |
| Pz | 0.00 | -0.03 | 0.34 |
| ZSeij | ux | uy | uz |
| Px | -2.18 | -0.00 | 0.00 |
| Py | 0.00 | -2.58 | 0.43 |
| Pz | 0.00 | 0.04 | -0.40 |
| ZSeij | ux | uy | uz |
| Px | -2.74 | -0.00 | -0.00 |
| Py | 0.00 | -1.98 | -0.25 |
| Pz | -0.00 | -0.04 | -0.23 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | 0.00 | -0.00 |
| Py | 0.00 | -2.74 | -0.29 |
| Pz | -0.00 | -0.08 | -0.23 |
| ZInij | ux | uy | uz |
| Px | 4.17 | -0.00 | 0.00 |
| Py | -0.00 | 3.94 | -0.26 |
| Pz | 0.00 | -0.15 | 0.52 |
| ZInij | ux | uy | uz |
| Px | 2.87 | 0.00 | 0.00 |
| Py | -0.00 | 3.36 | -0.39 |
| Pz | 0.00 | 0.03 | 0.34 |
| ZSeij | ux | uy | uz |
| Px | -2.18 | 0.00 | 0.00 |
| Py | 0.00 | -2.58 | -0.43 |
| Pz | 0.00 | -0.04 | -0.40 |
| ZSeij | ux | uy | uz |
| Px | -2.74 | -0.00 | 0.00 |
| Py | -0.00 | -1.98 | 0.25 |
| Pz | 0.00 | 0.04 | -0.23 |
| ZSeij | ux | uy | uz |
| Px | -2.12 | -0.00 | -0.00 |
| Py | 0.00 | -2.74 | 0.29 |
| Pz | 0.00 | 0.08 | -0.23 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 1.08 |
| 1 | In | 1.08 |
| 2 | In | 1.00 |
| 3 | In | 1.00 |
| 4 | Se | -0.76 |
| 5 | Se | -0.76 |
| 6 | Se | -0.67 |
| 7 | Se | -0.67 |
| 8 | Se | -0.66 |
| 9 | Se | -0.66 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.050 |
| Interband polarizability (y) [Å] | 6.496 |
| Interband polarizability (z) [Å] | 0.675 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 6.00 |
| Phonons only (y) | 7.07 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 12.04 |
| Total (phonons + electrons) (y) | 13.57 |
| Total (phonons + electrons) (z) | 0.73 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2In2Se3-1 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | In4Se6 |
| Reduced formula | In2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 27.928 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/In2Se3/In4Se6-aab434491218 |
| Old uid | In4Se6-5aa8560dfab5 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Space group number (bulk in AA-stacking) | 31 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 32 |
| Layer group | pm2_1n |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 7.669 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 1.136 |
| Direct band gap (PBE) [eV] | 1.158 |
| gap_dir_nosoc | 1.182 |
| Vacuum level [eV] | 2.729 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.615 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.183 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.047 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.731 |
| Direct band gap (HSE06) [eV] | 1.754 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.845 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.710 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.979 |
| Interband polarizability (x) [Å] | 6.050 |
| Interband polarizability (y) [Å] | 6.496 |
| Interband polarizability (z) [Å] | 0.675 |
| Static polarizability (phonons) (x) [Å] | 5.995 |
| Static polarizability (phonons + electrons) (x) [Å] | 12.045 |
| Static polarizability (phonons) (y) [Å] | 7.070 |
| Static polarizability (phonons + electrons) (y) [Å] | 13.566 |
| Static polarizability (phonons) (z) [Å] | 0.053 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.728 |
| Energy [eV] | -37.263 |
| 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] | 0.002 |
| Heat of formation [eV/atom] | -0.531 |
