| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | adhoc_material |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.096 |
| Heat of formation [eV/atom] | 0.096 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Not checked! |
| Band gap (PBE) [eV] | 0.151 |
| Band gap (HSE06) [eV] | 0.346 |
| 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 | Bi4 |
| Stoichiometry | A |
| Number of atoms | 4 |
| Unit cell area [Å2] | 22.238 |
| Thickness [Å] | 3.481 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.29 | 1.21 | 0.01 |
| Y | -6.79 | -0.67 | 0.01 |
| H | 1.26 | 2.46 | -0.03 |
| C | -0.01 | -5.78 | 0.02 |
| H1 | 1.26 | 2.46 | -0.03 |
| X | 1.26 | 2.46 | -0.03 |
| kVBM | -2.86 | 0.07 | -0.01 |
| xx | yy | xy | |
| Band gap [eV] | 3.23 | -1.48 | -0.01 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.89 | -2.30 | -0.01 |
| Y | -4.24 | 0.97 | 0.01 |
| H | -0.95 | -2.06 | 0.05 |
| C | 2.74 | -0.17 | -0.04 |
| H1 | -0.95 | -2.06 | 0.05 |
| X | -0.95 | -2.06 | 0.05 |
| kCBM | 0.37 | -1.42 | -0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 38.05 | 11.12 | 0.32 |
| yy | 10.27 | 17.78 | 0.40 |
| xy | 0.10 | -0.32 | 23.83 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.19 N/m |
| Eigenvalue 1 | 23.82 N/m |
| Eigenvalue 2 | 42.65 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | 0.29 |
| y | -0.34 | 0.26 | 0.00 |
| z | -0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | -0.09 |
| y | -0.32 | 0.30 | -0.01 |
| z | -0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.151 |
| Direct band gap (PBE) | 0.186 |
| Valence band maximum wrt. vacuum (PBE) | -3.815 |
| Conduction band minimum wrt. vacuum (PBE) | -3.664 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.346 |
| Direct band gap (HSE06) | 0.522 |
| Valence band maximum wrt. vacuum (HSE06) | -3.891 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.544 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.07 m0 |
| Max eff. mass | 0.54 m0 |
| DOS eff. mass | 0.19 m0 |
| Crystal coordinates | [-0.006, -0.273] |
| Warping parameter | -0.001 |
| Barrier height | > 26.2 meV |
| Distance to barrier | > 0.0138 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.06 m0 |
| Max eff. mass | 0.19 m0 |
| DOS eff. mass | 0.11 m0 |
| Crystal coordinates | [0.188, 0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 93.6 meV |
| Distance to barrier | > 0.0137 Å-1 |
| ZBiij | ux | uy | uz |
| Px | 1.47 | 0.02 | 0.01 |
| Py | 0.02 | 0.72 | 1.17 |
| Pz | -0.00 | 0.04 | -0.02 |
| ZBiij | ux | uy | uz |
| Px | 1.47 | -0.01 | -0.00 |
| Py | 0.00 | 0.72 | -1.17 |
| Pz | -0.00 | -0.05 | -0.02 |
| ZBiij | ux | uy | uz |
| Px | -1.47 | 0.01 | 0.02 |
| Py | 0.01 | -0.72 | 0.70 |
| Pz | 0.00 | -0.01 | 0.02 |
| ZBiij | ux | uy | uz |
| Px | -1.47 | -0.03 | -0.03 |
| Py | -0.03 | -0.72 | -0.70 |
| Pz | 0.00 | 0.01 | 0.02 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Bi | 0.04 |
| 1 | Bi | -0.04 |
| 2 | Bi | 0.04 |
| 3 | Bi | -0.04 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 187.131 |
| Interband polarizability (y) [Å] | 47.733 |
| Interband polarizability (z) [Å] | 0.490 |
| Element | Relations |
|---|---|
| xxx | |
| xyx | xyx=xxy |
| xyy | |
| xzz | |
| yxx | |
| yxy | yxy=yyx |
| yyy | |
| yzz | |
| Others | 0=xxz=xyz=xzx=xzy=yxz=yyz=yzx=yzy=zxx=zxy=zyx=zyy= zzz |
| zxz | zxz=zzx |
| zyz | zyz=zzy |
| Miscellaneous details | |
|---|---|
| Unique ID | 4Bi-1 |
| Number of atoms | 4 |
| Number of species | 1 |
| Formula | Bi4 |
| Reduced formula | Bi |
| Stoichiometry | A |
| Unit cell area [Å2] | 22.238 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Bi4 |
| Old uid | Bi4-4457ed5381e6 |
| 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] | 3.481 |
| Structure origin | adhoc_material |
| Band gap (PBE) [eV] | 0.151 |
| Direct band gap (PBE) [eV] | 0.186 |
| gap_dir_nosoc | 0.308 |
| Vacuum level [eV] | 3.658 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -3.739 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.815 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.664 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.346 |
| Direct band gap (HSE06) [eV] | 0.522 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.717 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.891 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.544 |
| Interband polarizability (x) [Å] | 187.131 |
| Interband polarizability (y) [Å] | 47.733 |
| Interband polarizability (z) [Å] | 0.490 |
| Energy [eV] | -18.315 |
| 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 |
| Topology | Not checked! |
| Energy above convex hull [eV/atom] | 0.096 |
| Heat of formation [eV/atom] | 0.096 |
