| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | janus10-19 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.039 |
| Heat of formation [eV/atom] | -1.086 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.027 |
| Band gap (PBE) [eV] | 0.774 |
| Band gap (HSE) [eV] | 1.174 |
| Band gap (G₀W₀) [eV] | 1.590 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrIBr |
| Stoichiometry | ABC |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.874 |
| Thickness [Å] | 3.762 |
| BrIZr (1BrIZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.09 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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 |
| Zr2I2Br2 (2BrIZr-1) | -1.10 eV/atom |
| ZrIBr, (1BrIZr-1) | -1.09 eV/atom |
| Zr2Br2 (2BrZr-1) | -1.04 eV/atom |
| ZrIBr (1BrIZr-2) | -0.98 eV/atom |
| Zr2Br2 (2BrZr-2) | -0.97 eV/atom |
| Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
| Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
| Zr18Br16 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrI2 (1ZrI2-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
| Zr13Br12 (1Br12Zr13-1) | -0.81 eV/atom |
| ZrI2 (1ZrI2-2) | -0.77 eV/atom |
| Zr2Br2 (2BrZr-3) | -0.58 eV/atom |
| Zr2I2 (2IZr-1) | -0.54 eV/atom |
| ZrI2 (1ZrI2-3) | -0.42 eV/atom |
| Zr2I2 (2IZr-2) | -0.39 eV/atom |
| Zr2Br2 (2BrZr-4) | -0.34 eV/atom |
| Zr2I2 (2IZr-3) | -0.09 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 3.72 | 3.77 | -0.00 |
| M | 0.06 | 2.04 | -1.66 |
| K | -1.01 | -1.01 | -0.00 |
| kVBM | -1.01 | -1.01 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.49 | 2.97 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.42 | -1.39 | -0.00 |
| M | 0.35 | -0.99 | 1.09 |
| K | -5.68 | -5.69 | -0.00 |
| kCBM | 0.48 | 1.97 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 66.46 | 10.81 | 0.00 |
| yy | 11.09 | 66.48 | 0.00 |
| xy | 0.00 | 0.00 | 55.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 55.52 N/m |
| Eigenvalue 1 | 55.95 N/m |
| Eigenvalue 2 | 77.42 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.04 |
| y | -0.04 | 0.04 | -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 |
| Properties [eV] | |
|---|---|
| Band gap | 0.774 |
| Direct band gap | 1.399 |
| VBM wrt. vacuum | -3.536 |
| CBM wrt. vacuum | -2.762 |
| Vacuum level shift | -0.418 |
| Properties [eV] | |
|---|---|
| Band gap | 1.174 |
| Direct band gap | 1.872 |
| VBM wrt. vacuum | -3.525 |
| CBM wrt. vacuum | -2.351 |
| Properties [eV] | |
|---|---|
| Band gap | 1.590 |
| Direct band gap | 2.183 |
| VBM wrt. vacuum | -3.884 |
| CBM wrt. vacuum | -2.294 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.42 m0 |
| Max eff. mass | 0.42 m0 |
| DOS eff. mass | 0.42 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 116.0 meV |
| Distance to barrier | > 0.0195 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.67 m0 |
| Max eff. mass | 1.20 m0 |
| DOS eff. mass | 0.89 m0 |
| Crystal coordinates | [0.130, 0.130] |
| Warping parameter | 0.000 |
| Barrier height | > 44.9 meV |
| Distance to barrier | > 0.0195 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 0.44 | 0.00 | -0.00 |
| Py | 0.00 | 0.44 | 0.00 |
| Pz | -0.00 | -0.00 | 0.23 |
| ZIij | ux | uy | uz |
| Px | 0.06 | -0.00 | -0.00 |
| Py | -0.00 | 0.06 | 0.00 |
| Pz | -0.00 | 0.00 | -0.08 |
| ZBrij | ux | uy | uz |
| Px | -0.50 | 0.00 | 0.00 |
| Py | 0.00 | -0.50 | -0.00 |
| Pz | 0.00 | -0.00 | -0.14 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.24 |
| 1 | Br | -0.66 |
| 2 | I | -0.58 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.654 |
| Interband polarizability (y) [Å] | 6.654 |
| Interband polarizability (z) [Å] | 0.432 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.08 |
| Phonons only (y) | 0.08 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 6.73 |
| Total (phonons + electrons) (y) | 6.73 |
| Total (phonons + electrons) (z) | 0.44 |
| Exciton binding energy (BSE) [eV] | 0.76 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 106.6 | 2 |
| Mode 3 | 145. | 1 |
| Mode 4 | 191.4 | 2 |
| Mode 5 | 251.1 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrIZr-1 |
| Number of atoms | 3 |
| Number of species | 3 |
| Formula | ZrIBr |
| Reduced formula | ZrIBr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 11.874 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIZr/BrIZr-28c61999c692 |
| Old uid | BrIZr-28c61999c692 |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.762 |
| Structure origin | janus10-19 |
| Band gap [eV] | 0.774 |
| Direct band gap [eV] | 1.399 |
| gap_dir_nosoc | 1.417 |
| Vacuum level [eV] | 4.163 |
| Fermi level wrt. vacuum [eV] | -3.149 |
| VBM wrt. vacuum [eV] | -3.536 |
| CBM wrt. vacuum [eV] | -2.762 |
| Vacuum level shift [eV] | -0.418 |
| Out-of-plane dipole [e Å/unit cell] | -0.027 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 1.174 |
| Direct band gap [eV] | 1.872 |
| Fermi level wrt. vacuum [eV] | -2.998 |
| VBM wrt. vacuum [eV] | -3.525 |
| CBM wrt. vacuum [eV] | -2.351 |
| Band gap [eV] | 1.590 |
| Direct band gap [eV] | 2.183 |
| Fermi level wrt. vacuum [eV] | -3.157 |
| VBM wrt. vacuum [eV] | -3.884 |
| CBM wrt. vacuum [eV] | -2.294 |
| E_B | 0.760 |
| Interband polarizability (x) [Å] | 6.654 |
| Interband polarizability (y) [Å] | 6.654 |
| Interband polarizability (z) [Å] | 0.432 |
| Static polarizability (phonons) (x) [Å] | 0.079 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.733 |
| Static polarizability (phonons) (y) [Å] | 0.077 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.731 |
| Static polarizability (phonons) (z) [Å] | 0.005 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.437 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -13.724 |
| 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] | 0.039 |
| Heat of formation [eV/atom] | -1.086 |
