| Structure info | |
|---|---|
| Layer group | pman |
| Layer group number | 42 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 9013006 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.042 |
| Heat of formation [eV/atom] | 0.042 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.835 |
| Band gap (HSE06) [eV] | 1.324 |
| Band gap (G₀W₀) [eV] | 1.797 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 42 |
| Layer group | pman |
| Space group number (bulk in AA-stacking) | 53 |
| Space group (bulk in AA-stacking) | Pmna |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | As4 |
| Stoichiometry | A |
| Number of atoms | 4 |
| Unit cell area [Å2] | 17.592 |
| Thickness [Å] | 2.399 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.79 | -3.46 | 0.00 |
| X | -0.01 | -0.76 | 0.00 |
| S | 0.21 | 2.03 | 0.00 |
| Y | -4.56 | -6.01 | 0.00 |
| kVBM | -2.65 | -8.29 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 6.53 | 8.78 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 3.88 | 0.49 | 0.00 |
| X | 1.87 | -2.56 | 0.00 |
| S | -1.28 | -4.83 | 0.00 |
| Y | -9.22 | -3.69 | 0.00 |
| kCBM | 3.88 | 0.49 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 64.93 | 18.83 | 0.00 |
| yy | 18.71 | 16.99 | 0.00 |
| xy | 0.00 | 0.00 | 33.86 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 10.51 N/m |
| Eigenvalue 1 | 33.86 N/m |
| Eigenvalue 2 | 71.41 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.835 |
| Direct band gap (PBE) | 0.886 |
| Valence band maximum wrt. vacuum (PBE) | -4.666 |
| Conduction band minimum wrt. vacuum (PBE) | -3.831 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.324 |
| Direct band gap (HSE06) | 1.420 |
| Valence band maximum wrt. vacuum (HSE06) | -4.949 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.625 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.797 |
| Direct band gap (G₀W₀) | 1.837 |
| Valence band maximum wrt. vacuum (G₀W₀) | -5.444 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -3.647 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.10 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.18 m0 |
| Crystal coordinates | [0.000, 0.368] |
| Warping parameter | -0.000 |
| Barrier height | > 119.1 meV |
| Distance to barrier | > 0.0173 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.21 m0 |
| Max eff. mass | 1.19 m0 |
| DOS eff. mass | 0.50 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.003 |
| Barrier height | > 35.8 meV |
| Distance to barrier | > 0.017 Å-1 |
| ZAsij | ux | uy | uz |
| Px | 0.00 | 0.00 | -0.00 |
| Py | 0.00 | 0.00 | -0.41 |
| Pz | -0.00 | -0.05 | -0.00 |
| ZAsij | ux | uy | uz |
| Px | 0.00 | -0.00 | -0.00 |
| Py | -0.00 | 0.00 | 0.41 |
| Pz | 0.00 | 0.05 | -0.00 |
| ZAsij | ux | uy | uz |
| Px | 0.00 | 0.00 | 0.00 |
| Py | 0.00 | 0.00 | -0.41 |
| Pz | -0.00 | -0.05 | -0.00 |
| ZAsij | ux | uy | uz |
| Px | 0.00 | 0.00 | 0.00 |
| Py | -0.00 | 0.00 | 0.41 |
| Pz | 0.00 | 0.05 | -0.00 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | As | -0.00 |
| 1 | As | 0.00 |
| 2 | As | -0.00 |
| 3 | As | 0.00 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.357 |
| Interband polarizability (y) [Å] | 7.486 |
| Interband polarizability (z) [Å] | 0.378 |
| 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) | 0.70 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 6.36 |
| Total (phonons + electrons) (y) | 8.19 |
| Total (phonons + electrons) (z) | 0.38 |
| Exciton binding energy (BSE) [eV] | 0.57 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4As-1 |
| Number of atoms | 4 |
| Number of species | 1 |
| Formula | As4 |
| Reduced formula | As |
| Stoichiometry | A |
| Unit cell area [Å2] | 17.592 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A/As/As4-ff6eb167410f |
| Old uid | As4-ff6eb167410f |
| Space group (bulk in AA-stacking) | Pmna |
| Space group number (bulk in AA-stacking) | 53 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 42 |
| Layer group | pman |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.399 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.835 |
| Direct band gap (PBE) [eV] | 0.886 |
| gap_dir_nosoc | 0.913 |
| Vacuum level [eV] | 3.103 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.248 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.666 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.831 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.324 |
| Direct band gap (HSE06) [eV] | 1.420 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -4.284 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.949 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.625 |
| Band gap (G₀W₀) [eV] | 1.797 |
| Direct band gap (G₀W₀) [eV] | 1.837 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -4.546 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -5.444 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -3.647 |
| E_B | 0.566 |
| Interband polarizability (x) [Å] | 6.357 |
| Interband polarizability (y) [Å] | 7.486 |
| Interband polarizability (z) [Å] | 0.378 |
| Static polarizability (phonons) (x) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.357 |
| Static polarizability (phonons) (y) [Å] | 0.700 |
| Static polarizability (phonons + electrons) (y) [Å] | 8.185 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.378 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -18.485 |
| COD id of parent bulk structure | COD 9013006 |
| 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] | 0.042 |
| Heat of formation [eV/atom] | 0.042 |
