| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.029 |
| Heat of formation [eV/atom] | -0.881 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.687 |
| Band gap (HSE06) [eV] | 1.038 |
| Band gap (G₀W₀) [eV] | 1.428 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrI2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 12.697 |
| Thickness [Å] | 3.878 |
| ZrI2 (1ZrI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.88 |
| Energy above convex hull [eV/atom] | 0.03 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 3.19 | 3.14 | -0.02 |
| M | -0.15 | 1.45 | -1.50 |
| K | -1.29 | -1.39 | -0.02 |
| kVBM | -1.29 | -1.39 | -0.02 |
| xx | yy | xy | |
| Band gap [eV] | 2.35 | 1.96 | -0.37 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.71 | -1.77 | -0.02 |
| M | -0.19 | -1.17 | 0.82 |
| K | -5.90 | -6.03 | -0.03 |
| kCBM | 1.06 | 0.57 | -0.39 |
| Cij (N/m) | xx | yy | xy |
| xx | 60.47 | 9.29 | -0.01 |
| yy | 9.22 | 59.85 | -0.01 |
| xy | 0.00 | 0.00 | 50.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 50.45 N/m |
| Eigenvalue 1 | 50.90 N/m |
| Eigenvalue 2 | 69.42 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.05 |
| y | -0.05 | 0.05 | -0.00 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.05 |
| y | -0.05 | 0.05 | -0.00 |
| z | 0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.687 |
| Direct band gap (PBE) | 1.269 |
| Valence band maximum wrt. vacuum (PBE) | -3.395 |
| Conduction band minimum wrt. vacuum (PBE) | -2.708 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.038 |
| Direct band gap (HSE06) | 1.679 |
| Valence band maximum wrt. vacuum (HSE06) | -3.349 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.310 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.428 |
| Direct band gap (G₀W₀) | 2.020 |
| Valence band maximum wrt. vacuum (G₀W₀) | -3.708 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -2.280 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.33 m0 |
| Max eff. mass | 0.33 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 123.8 meV |
| Distance to barrier | > 0.0188 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.63 m0 |
| Max eff. mass | 1.06 m0 |
| DOS eff. mass | 0.81 m0 |
| Crystal coordinates | [0.131, 0.131] |
| Warping parameter | 0.003 |
| Barrier height | > 49.8 meV |
| Distance to barrier | > 0.0189 Å-1 |
| ZZrij | ux | uy | uz |
| Px | -0.00 | 0.00 | 0.00 |
| Py | -0.00 | -0.00 | -0.00 |
| Pz | -0.00 | 0.00 | 0.16 |
| ZIij | ux | uy | uz |
| Px | 0.00 | 0.00 | -0.00 |
| Py | 0.00 | 0.00 | 0.00 |
| Pz | -0.00 | -0.00 | -0.08 |
| ZIij | ux | uy | uz |
| Px | 0.00 | 0.00 | 0.00 |
| Py | 0.00 | 0.00 | -0.00 |
| Pz | -0.00 | -0.00 | -0.08 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.21 |
| 1 | I | -0.60 |
| 2 | I | -0.61 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.220 |
| Interband polarizability (y) [Å] | 7.220 |
| Interband polarizability (z) [Å] | 0.460 |
| 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) | 7.22 |
| Total (phonons + electrons) (y) | 7.22 |
| Total (phonons + electrons) (z) | 0.46 |
| Exciton binding energy (BSE) [eV] | 0.64 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Element | Relations |
|---|---|
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 93.4 | 2 |
| Mode 3 | 127. | 1 |
| Mode 4 | 183.2 | 2 |
| Mode 5 | 232. | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrI2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrI2 |
| Reduced formula | ZrI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.697 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrI2/ZrI2-9c024b5a2e89 |
| Old uid | ZrI2-9c024b5a2e89 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.878 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.687 |
| Direct band gap (PBE) [eV] | 1.269 |
| gap_dir_nosoc | 1.361 |
| Vacuum level [eV] | 4.204 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.051 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.395 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -2.708 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.038 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 1.679 |
| Fermi level wrt. vacuum (HSE) [eV] | -2.889 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.349 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.310 |
| Band gap (G₀W₀) [eV] | 1.428 |
| Direct band gap (G₀W₀) [eV] | 2.020 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -3.060 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -3.708 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -2.280 |
| E_B | 0.644 |
| Interband polarizability (x) [Å] | 7.220 |
| Interband polarizability (y) [Å] | 7.220 |
| Interband polarizability (z) [Å] | 0.460 |
| Static polarizability (phonons) (x) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (x) [Å] | 7.220 |
| Static polarizability (phonons) (y) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.220 |
| Static polarizability (phonons) (z) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.462 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -13.004 |
| 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] | 0.029 |
| Heat of formation [eV/atom] | -0.881 |
