| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | adhoc_material |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.008 |
| Heat of formation [eV/atom] | -0.526 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Ferroelectric | Yes |
| Band gap (PBE) [eV] | 0.754 |
| Band gap (HSE06) [eV] | 1.432 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | In2Se3 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 14.528 |
| Thickness [Å] | 6.786 |
| In2Se3 (1In2Se3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.53 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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 | -4.03 | -4.07 | -0.00 |
| Y | -4.46 | 1.54 | 0.08 |
| H | -4.03 | -4.07 | -0.00 |
| C | -0.02 | -2.88 | -2.72 |
| H1 | -4.03 | -4.07 | -0.00 |
| X | 0.10 | -3.00 | 2.77 |
| kVBM | -4.03 | -4.07 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -0.67 | -0.65 | -0.03 |
| DCB [eV] | xx | yy | xy |
| Γ | -4.71 | -4.72 | -0.03 |
| Y | -5.75 | 3.29 | 0.10 |
| H | -4.71 | -4.72 | -0.03 |
| C | 1.37 | -3.51 | -3.06 |
| H1 | -4.70 | -4.72 | -0.03 |
| X | 1.00 | -3.22 | 2.88 |
| kCBM | -4.70 | -4.72 | -0.03 |
| Cij (N/m) | xx | yy | xy |
| xx | 63.16 | 24.82 | 0.24 |
| yy | 25.01 | 63.62 | -0.41 |
| xy | 0.72 | -0.62 | 42.29 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 38.36 N/m |
| Eigenvalue 1 | 42.40 N/m |
| Eigenvalue 2 | 88.30 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.02 | -0.03 | -0.13 |
| y | -0.15 | 0.15 | -0.01 |
| z | -0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.16 |
| y | -0.16 | 0.16 | 0.00 |
| z | 0.01 | 0.01 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.754 |
| Direct band gap (PBE) | 0.754 |
| Valence band maximum wrt. vacuum (PBE) | -5.736 |
| Conduction band minimum wrt. vacuum (PBE) | -4.982 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.432 |
| Direct band gap (HSE06) | 1.432 |
| Valence band maximum wrt. vacuum (HSE06) | -6.265 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.833 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.52 m0 |
| Max eff. mass | 1.20 m0 |
| DOS eff. mass | 0.77 m0 |
| Crystal coordinates | [0.001, -0.000] |
| Warping parameter | -0.007 |
| Barrier height | 37.6 meV |
| Distance to barrier | 0.0164 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.17 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [-0.000, 0.001] |
| Warping parameter | 0.003 |
| Barrier height | > 193.3 meV |
| Distance to barrier | > 0.0176 Å-1 |
| ZInij | ux | uy | uz |
| Px | 4.03 | 0.00 | 0.01 |
| Py | 0.00 | 4.04 | -0.01 |
| Pz | -0.00 | 0.00 | 0.35 |
| ZInij | ux | uy | uz |
| Px | 2.76 | 0.00 | -0.00 |
| Py | 0.00 | 2.76 | 0.01 |
| Pz | 0.00 | -0.00 | 0.39 |
| ZSeij | ux | uy | uz |
| Px | -2.53 | 0.00 | 0.00 |
| Py | 0.00 | -2.53 | -0.00 |
| Pz | 0.00 | -0.00 | -0.22 |
| ZSeij | ux | uy | uz |
| Px | -2.55 | 0.00 | 0.00 |
| Py | 0.00 | -2.54 | -0.00 |
| Pz | 0.00 | -0.00 | -0.18 |
| ZSeij | ux | uy | uz |
| Px | -1.71 | -0.01 | -0.01 |
| Py | -0.01 | -1.74 | 0.01 |
| Pz | -0.00 | 0.00 | -0.34 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 1.08 |
| 1 | Se | -0.64 |
| 2 | In | 0.96 |
| 3 | Se | -0.73 |
| 4 | Se | -0.68 |
| Spontaneous polarization vector component [pC/m] | |
|---|---|
| Px | 0 |
| Py | 0 |
| Pz | -16.091 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.577 |
| Interband polarizability (y) [Å] | 5.552 |
| Interband polarizability (z) [Å] | 0.660 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 5.70 |
| Phonons only (y) | 5.54 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 11.28 |
| Total (phonons + electrons) (y) | 11.09 |
| Total (phonons + electrons) (z) | 0.69 |
| Element | Relations |
|---|---|
| xxx | |
| xxz | xxz=xzx |
| xyx | xyx=yxx=xxy |
| xyy | xyy=yxy=yyx |
| xyz | xyz=xzy=yxz=yzx |
| yyy | |
| yyz | yyz=yzy |
| Others | 0=xzz=yzz=zxz=zyz=zzx=zzy |
| zxx | |
| zxy | zxy=zyx |
| zyy | |
| zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 1In2Se3-1 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | In2Se3 |
| Reduced formula | In2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 14.528 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/In2Se3_1 |
| Old uid | In2Se3-1f1215531144 |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 6.786 |
| Structure origin | adhoc_material |
| Band gap (PBE) [eV] | 0.754 |
| Direct band gap (PBE) [eV] | 0.754 |
| gap_dir_nosoc | 0.875 |
| Vacuum level [eV] | 2.686 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.359 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.736 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.982 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.432 |
| Direct band gap (HSE06) [eV] | 1.432 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.549 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.265 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.833 |
| Interband polarizability (x) [Å] | 5.577 |
| Interband polarizability (y) [Å] | 5.552 |
| Interband polarizability (z) [Å] | 0.660 |
| Static polarizability (phonons) (x) [Å] | 5.704 |
| Static polarizability (phonons + electrons) (x) [Å] | 11.281 |
| Static polarizability (phonons) (y) [Å] | 5.540 |
| Static polarizability (phonons + electrons) (y) [Å] | 11.093 |
| Static polarizability (phonons) (z) [Å] | 0.027 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.687 |
| Energy [eV] | -18.604 |
| 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 |
| Ferroelectric | Yes |
| Spontaneous polarization [pC/m] | 16.091 |
| Energy above convex hull [eV/atom] | 0.008 |
| Heat of formation [eV/atom] | -0.526 |
