| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 7203815 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.074 |
| Heat of formation [eV/atom] | 0.074 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.983 |
| Band gap (HSE06) [eV] | 1.406 |
| 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 | Sb2 |
| Stoichiometry | A |
| Number of atoms | 2 |
| Unit cell area [Å2] | 14.646 |
| Thickness [Å] | 1.635 |
| DVB [eV] | xx | yy | xy |
| Γ | -6.18 | -5.96 | 0.00 |
| X | 1.00 | 1.03 | 0.01 |
| A1 | 1.01 | 1.01 | -0.01 |
| Y | 0.67 | -0.76 | 1.26 |
| kVBM | -6.18 | -5.96 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 7.17 | 2.86 | -3.61 |
| DCB [eV] | xx | yy | xy |
| Γ | -8.51 | -8.61 | 0.00 |
| X | 2.67 | 2.64 | 0.01 |
| A1 | 2.68 | 2.64 | -0.01 |
| Y | -0.46 | -5.80 | 4.71 |
| kCBM | 0.99 | -3.10 | -3.61 |
| Cij (N/m) | xx | yy | xy |
| xx | 32.61 | 6.23 | -0.00 |
| yy | 6.00 | 32.52 | 0.00 |
| xy | 0.00 | -0.00 | 25.82 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 25.82 N/m |
| Eigenvalue 1 | 26.45 N/m |
| Eigenvalue 2 | 38.68 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.983 |
| Direct band gap (PBE) | 1.213 |
| Valence band maximum wrt. vacuum (PBE) | -4.559 |
| Conduction band minimum wrt. vacuum (PBE) | -3.576 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.406 |
| Direct band gap (HSE06) | 1.759 |
| Valence band maximum wrt. vacuum (HSE06) | -4.800 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.394 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.12 m0 |
| Max eff. mass | 0.13 m0 |
| DOS eff. mass | 0.13 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 242.7 meV |
| Distance to barrier | > 0.0176 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.05 m0 |
| Max eff. mass | 0.38 m0 |
| DOS eff. mass | 0.14 m0 |
| Crystal coordinates | [0.305, -0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 86.6 meV |
| Distance to barrier | > 0.0181 Å-1 |
| ZSbij | ux | uy | uz |
| Px | -0.00 | 0.00 | -0.00 |
| Py | -0.00 | 0.00 | -0.00 |
| Pz | 0.00 | -0.00 | -0.00 |
| ZSbij | ux | uy | uz |
| Px | -0.00 | 0.00 | 0.00 |
| Py | 0.00 | 0.00 | -0.00 |
| Pz | 0.00 | -0.00 | -0.00 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sb | 0.00 |
| 1 | Sb | -0.00 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.222 |
| Interband polarizability (y) [Å] | 5.171 |
| Interband polarizability (z) [Å] | 0.340 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.00 |
| Phonons only (y) | 0.00 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 5.22 |
| Total (phonons + electrons) (y) | 5.17 |
| Total (phonons + electrons) (z) | 0.34 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Sb-1 |
| Number of atoms | 2 |
| Number of species | 1 |
| Formula | Sb2 |
| Reduced formula | Sb |
| Stoichiometry | A |
| Unit cell area [Å2] | 14.646 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A/Sb/Sb2-63094a4b50b5 |
| Old uid | Sb2-63094a4b50b5 |
| 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] | 1.635 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.983 |
| Direct band gap (PBE) [eV] | 1.213 |
| gap_dir_nosoc | 1.583 |
| Vacuum level [eV] | 2.729 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.067 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.559 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.576 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.406 |
| Direct band gap (HSE06) [eV] | 1.759 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.097 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.800 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.394 |
| Interband polarizability (x) [Å] | 5.222 |
| Interband polarizability (y) [Å] | 5.171 |
| Interband polarizability (z) [Å] | 0.340 |
| Static polarizability (phonons) (x) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.222 |
| Static polarizability (phonons) (y) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.171 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.340 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -8.663 |
| COD id of parent bulk structure | COD 7203815 |
| 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] | 0.074 |
| Heat of formation [eV/atom] | 0.074 |
