| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.339 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.828 |
| Band gap (HSE06) [eV] | 1.276 |
| Band gap (G₀W₀) [eV] | 1.737 |
| 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 | ZrBr2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 10.990 |
| Thickness [Å] | 3.652 |
| ZrBr2 (1ZrBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.34 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
| Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
| ZrBr2, (1ZrBr2-1) | -1.34 eV/atom |
| Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
| Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
| Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
| Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
| Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 4.60 | 4.42 | 0.00 |
| M | 0.41 | 2.70 | -2.02 |
| K | -0.97 | -1.02 | 0.00 |
| kVBM | -0.97 | -1.02 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.47 | 3.99 | 0.04 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.76 | -0.97 | 0.00 |
| M | -0.37 | -2.46 | 1.68 |
| K | -6.06 | -6.07 | 0.00 |
| kCBM | 0.50 | 2.96 | 0.04 |
| Cij (N/m) | xx | yy | xy |
| xx | 72.70 | 12.67 | -0.00 |
| yy | 11.52 | 73.08 | -0.00 |
| xy | 0.00 | 0.00 | 60.88 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 60.81 N/m |
| Eigenvalue 1 | 60.88 N/m |
| Eigenvalue 2 | 84.97 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.02 |
| y | -0.02 | 0.01 | 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) | 0.828 |
| Direct band gap (PBE) | 1.476 |
| Valence band maximum wrt. vacuum (PBE) | -3.652 |
| Conduction band minimum wrt. vacuum (PBE) | -2.824 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.276 |
| Direct band gap (HSE06) | 1.996 |
| Valence band maximum wrt. vacuum (HSE06) | -3.676 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.399 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.737 |
| Direct band gap (G₀W₀) | 2.349 |
| Valence band maximum wrt. vacuum (G₀W₀) | -4.043 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -2.306 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.41 m0 |
| Max eff. mass | 0.41 m0 |
| DOS eff. mass | 0.41 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 125.4 meV |
| Distance to barrier | > 0.0203 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.67 m0 |
| Max eff. mass | 1.18 m0 |
| DOS eff. mass | 0.89 m0 |
| Crystal coordinates | [0.119, 0.119] |
| Warping parameter | 0.000 |
| Barrier height | > 40.7 meV |
| Distance to barrier | > 0.0204 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 0.85 | -0.00 | -0.00 |
| Py | -0.00 | 0.85 | 0.00 |
| Pz | -0.00 | 0.00 | 0.28 |
| ZBrij | ux | uy | uz |
| Px | -0.42 | 0.00 | -0.00 |
| Py | -0.00 | -0.42 | 0.00 |
| Pz | -0.00 | 0.00 | -0.14 |
| ZBrij | ux | uy | uz |
| Px | -0.42 | 0.00 | 0.00 |
| Py | 0.00 | -0.42 | -0.00 |
| Pz | -0.00 | -0.00 | -0.14 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.28 |
| 1 | Br | -0.64 |
| 2 | Br | -0.64 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.871 |
| Interband polarizability (y) [Å] | 5.871 |
| Interband polarizability (z) [Å] | 0.403 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.11 |
| Phonons only (y) | 0.11 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 5.98 |
| Total (phonons + electrons) (y) | 5.98 |
| Total (phonons + electrons) (z) | 0.41 |
| Exciton binding energy (BSE) [eV] | 0.83 |
| 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 | 122.9 | 2 |
| Mode 3 | 166.6 | 1 |
| Mode 4 | 203.1 | 2 |
| Mode 5 | 273.8 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrBr2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrBr2 |
| Reduced formula | ZrBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 10.990 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-7897c7cc2491 |
| Old uid | ZrBr2-7897c7cc2491 |
| 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] | 3.652 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.828 |
| Direct band gap (PBE) [eV] | 1.476 |
| gap_dir_nosoc | 1.482 |
| Vacuum level [eV] | 3.869 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.238 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.652 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -2.824 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.276 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 1.996 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.101 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.676 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.399 |
| Band gap (G₀W₀) [eV] | 1.737 |
| Direct band gap (G₀W₀) [eV] | 2.349 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -3.246 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -4.043 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -2.306 |
| E_B | 0.827 |
| Interband polarizability (x) [Å] | 5.871 |
| Interband polarizability (y) [Å] | 5.871 |
| Interband polarizability (z) [Å] | 0.403 |
| Static polarizability (phonons) (x) [Å] | 0.111 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.982 |
| Static polarizability (phonons) (y) [Å] | 0.110 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.982 |
| Static polarizability (phonons) (z) [Å] | 0.007 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.410 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -14.590 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.339 |
