| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | janus10-19 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.010 |
| Heat of formation [eV/atom] | -1.512 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.912 |
| Band gap (HSE06) [eV] | 1.397 |
| Band gap (G₀W₀) [eV] | 1.878 |
| BrClZr (1BrClZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.51 |
| Energy above convex hull [eV/atom] | 0.01 |
| Monolayers from C2DB | |
|---|---|
| Zr2Cl6, (2ZrCl3-1) | -1.74 eV/atom |
| Zr2Cl6, (2ZrCl3-2) | -1.71 eV/atom |
| ZrCl2, (1ZrCl2-1) | -1.71 eV/atom |
| Zr2Cl4, (2ZrCl2-1) | -1.68 eV/atom |
| ZrCl2, (1ZrCl2-2) | -1.60 eV/atom |
| Br2Zr2Cl4, (2BrZrCl2-1) | -1.59 eV/atom |
| BrClZr, (1BrClZr-1) | -1.51 eV/atom |
| Br2Cl2Zr2, (2BrClZr-1) | -1.50 eV/atom |
| Zr9Cl16, (1Zr9Cl16-1) | -1.48 eV/atom |
| Zr10Cl16, (2Zr5Cl8-1) | -1.46 eV/atom |
| BrClZr, (1BrClZr-2) | -1.41 eV/atom |
| ClZr2Br5, (1ClZr2Br5-1) | -1.40 eV/atom |
| 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 |
| Cl2Zr2, (2ClZr-1) | -1.33 eV/atom |
| Cl2Zr2, (2ClZr-2) | -1.27 eV/atom |
| ZrCl2, (1ZrCl2-3) | -1.24 eV/atom |
| ZrBr2, (1ZrBr2-2) | -1.23 eV/atom |
| Cl12Zr13, (1Cl12Zr13-1) | -1.14 eV/atom |
| Br2Zr2, (2BrZr-1) | -1.04 eV/atom |
| Cl12Zr14, (2Cl6Zr7-1) | -1.03 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 |
| Cl2Zr2, (2ClZr-3) | -0.74 eV/atom |
| Cl2Zr2, (2ClZr-4) | -0.58 eV/atom |
| Br2Zr2, (2BrZr-3) | -0.58 eV/atom |
| Br2Zr2, (2BrZr-4) | -0.34 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 78.10 | 13.83 | -0.00 |
| yy | 13.14 | 78.14 | -0.00 |
| xy | 0.00 | 0.00 | 65.12 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 64.64 N/m |
| Eigenvalue 1 | 65.12 N/m |
| Eigenvalue 2 | 91.60 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 4.89 | 4.82 | 0.00 |
| M | 0.61 | 3.11 | -2.12 |
| K | -0.91 | -0.94 | 0.00 |
| kVBM | -0.91 | -0.94 | 0.00 |
| xx | yy | xy | |
| Band Gap | 3.65 | 2.21 | 1.18 |
| DCB (eV) | xx | yy | xy |
| Γ | -0.50 | -0.60 | 0.00 |
| M | -0.05 | -1.95 | 1.49 |
| K | -6.07 | -6.08 | 0.00 |
| kCBM | 2.74 | 1.28 | 1.19 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.43 m0 |
| Max eff. mass | 0.43 m0 |
| DOS eff. mass | 0.43 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 124.0 meV |
| Distance to barrier | > 0.0207 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.71 m0 |
| Max eff. mass | 1.22 m0 |
| DOS eff. mass | 0.93 m0 |
| Crystal coordinates | [0.114, 0.114] |
| Warping parameter | 0.000 |
| Barrier height | > 45.2 meV |
| Distance to barrier | > 0.0208 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.40 |
| KVP: Direct band gap (HSE06) [eV] | 2.07 |
| Valence band maximum wrt. vacuum level (HSE06) | -3.87 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -2.48 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 1.88 |
| Direct band gap (G₀W₀) [eV] | 2.45 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -4.23 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -2.35 eV |
| ZZrij | ux | uy | uz |
| Px | 1.02 | -0.00 | 0.00 |
| Py | -0.00 | 1.02 | -0.00 |
| Pz | 0.00 | -0.00 | 0.32 |
| ZClij | ux | uy | uz |
| Px | -0.65 | 0.00 | -0.00 |
| Py | 0.00 | -0.65 | 0.00 |
| Pz | 0.00 | -0.00 | -0.18 |
| ZBrij | ux | uy | uz |
| Px | -0.37 | 0.00 | 0.00 |
| Py | 0.00 | -0.37 | -0.00 |
| Pz | -0.00 | -0.00 | -0.14 |
| 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 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 5.460 |
| Static interband polarizability at (y) [Å] | 5.460 |
| Static interband polarizability at (z) [Å] | 0.380 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.17 |
| Phonons only (y) | 0.17 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 5.63 |
| Total (phonons + electrons) (y) | 5.63 |
| Total (phonons + electrons) (z) | 0.39 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 150.4 | 2 |
| Mode 3 | 204.9 | 1 |
| Mode 4 | 238.2 | 2 |
| Mode 5 | 324.4 | 1 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.87 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.33 |
| 1 | Br | -0.63 |
| 2 | Cl | -0.70 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | -0.00 | -0.02 |
| y | -0.02 | 0.01 | 0.00 |
| z | -0.00 | -0.00 | 0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | -0.00 | -0.06 |
| y | -0.06 | 0.06 | -0.00 |
| z | 0.00 | 0.00 | 0.00 |
| 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 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrClZr-1 |
| Number of atoms | 3 |
| Number of species | 3 |
| Formula | BrClZr |
| Reduced formula | BrClZr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 10.537 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrClZr/BrClZr-8cb69386d06b |
| Old uid | BrClZr-8cb69386d06b |
| Inversion symmetry | No |
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | janus10-19 |
| Band gap [eV] | 0.912 |
| gap_dir | 1.523 |
| gap_dir_nosoc | 1.536 |
| Vacuum level [eV] | 3.955 |
| Fermi level [eV] | 0.582 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.397 |
| gap_dir_hse | 2.071 |
| vbm_hse | 0.083 |
| cbm_hse | 1.479 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 1.878 |
| gap_dir_gw | 2.446 |
| vbm_gw | -0.277 |
| cbm_gw | 1.601 |
| E_B | 0.873 |
| Static interband polarizability at (x) [Å] | 5.460 |
| Static interband polarizability at (y) [Å] | 5.460 |
| Static interband polarizability at (z) [Å] | 0.380 |
| Static polarizability (phonons) (x) [Å] | 0.175 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.635 |
| Static polarizability (phonons) (y) [Å] | 0.174 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.634 |
| Static polarizability (phonons) (z) [Å] | 0.009 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.389 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -15.310 |
| Magnetic state | NM |
| 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] | 0.010 |
| Heat of formation [eV/atom] | -1.512 |
