| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1530902 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.705 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.981 |
| Band gap (HSE06) [eV] | 1.500 |
| Band gap (G₀W₀) [eV] | 1.993 |
| 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 | ZrCl2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 10.071 |
| Thickness [Å] | 3.416 |
| ZrCl2 (1ZrCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.71 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 |
| Zr9Cl16 (1Zr9Cl16-1) | -1.48 eV/atom |
| Zr10Cl16 (2Zr5Cl8-1) | -1.46 eV/atom |
| Cl2Zr2 (2ClZr-1) | -1.33 eV/atom |
| Cl2Zr2 (2ClZr-2) | -1.27 eV/atom |
| ZrCl2 (1ZrCl2-3) | -1.24 eV/atom |
| Cl12Zr13 (1Cl12Zr13-1) | -1.14 eV/atom |
| Cl12Zr14 (2Cl6Zr7-1) | -1.03 eV/atom |
| Cl2Zr2 (2ClZr-3) | -0.74 eV/atom |
| Cl2Zr2 (2ClZr-4) | -0.58 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 5.21 | 5.23 | 0.00 |
| M | 0.77 | 3.53 | -2.29 |
| K | -0.99 | -0.98 | 0.00 |
| kVBM | -0.99 | -0.98 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.97 | 4.99 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.28 | -0.24 | -0.00 |
| M | -0.11 | -2.17 | 1.69 |
| K | -6.18 | -6.17 | 0.00 |
| kCBM | -0.02 | 4.01 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 82.91 | 14.62 | 0.00 |
| yy | 14.55 | 82.71 | 0.00 |
| xy | 0.00 | 0.00 | 68.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 68.22 N/m |
| Eigenvalue 1 | 68.95 N/m |
| Eigenvalue 2 | 97.40 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.02 |
| y | -0.01 | 0.01 | -0.00 |
| z | -0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.06 |
| y | -0.06 | 0.06 | 0.00 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.981 |
| Direct band gap (PBE) | 1.580 |
| Valence band maximum wrt. vacuum (PBE) | -4.010 |
| Conduction band minimum wrt. vacuum (PBE) | -3.029 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.500 |
| Direct band gap (HSE06) | 2.157 |
| Valence band maximum wrt. vacuum (HSE06) | -4.070 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.570 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.993 |
| Direct band gap (G₀W₀) | 2.564 |
| Valence band maximum wrt. vacuum (G₀W₀) | -4.430 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -2.438 |
| 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 | > 129.9 meV |
| Distance to barrier | > 0.0212 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.75 m0 |
| Max eff. mass | 1.35 m0 |
| DOS eff. mass | 1.01 m0 |
| Crystal coordinates | [0.104, 0.104] |
| Warping parameter | 0.000 |
| Barrier height | > 41.2 meV |
| Distance to barrier | > 0.0213 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 1.18 | -0.00 | 0.00 |
| Py | 0.00 | 1.18 | 0.00 |
| Pz | 0.00 | 0.00 | 0.35 |
| ZClij | ux | uy | uz |
| Px | -0.59 | 0.00 | -0.00 |
| Py | -0.00 | -0.59 | 0.00 |
| Pz | 0.00 | 0.00 | -0.17 |
| ZClij | ux | uy | uz |
| Px | -0.59 | 0.00 | 0.00 |
| Py | -0.00 | -0.59 | -0.00 |
| Pz | -0.00 | -0.00 | -0.17 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.38 |
| 1 | Cl | -0.69 |
| 2 | Cl | -0.69 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.127 |
| Interband polarizability (y) [Å] | 5.127 |
| Interband polarizability (z) [Å] | 0.356 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.21 |
| Phonons only (y) | 0.22 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 5.34 |
| Total (phonons + electrons) (y) | 5.34 |
| Total (phonons + electrons) (z) | 0.37 |
| Exciton binding energy (BSE) [eV] | 0.91 |
| 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 | 195.8 | 2 |
| Mode 3 | 258.4 | 2 |
| Mode 4 | 265.4 | 1 |
| Mode 5 | 355.5 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrCl2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrCl2 |
| Reduced formula | ZrCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 10.071 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrCl2/ZrCl2-dc09b7c396eb |
| Old uid | ZrCl2-dc09b7c396eb |
| 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] | 3.416 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.981 |
| Direct band gap (PBE) [eV] | 1.580 |
| gap_dir_nosoc | 1.590 |
| Vacuum level [eV] | 3.919 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.519 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.010 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.029 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.500 |
| Direct band gap (HSE06) [eV] | 2.157 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -3.375 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.070 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.570 |
| Band gap (G₀W₀) [eV] | 1.993 |
| Direct band gap (G₀W₀) [eV] | 2.564 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -3.486 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -4.430 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -2.438 |
| E_B | 0.909 |
| Interband polarizability (x) [Å] | 5.127 |
| Interband polarizability (y) [Å] | 5.127 |
| Interband polarizability (z) [Å] | 0.356 |
| Static polarizability (phonons) (x) [Å] | 0.213 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.340 |
| Static polarizability (phonons) (y) [Å] | 0.216 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.344 |
| Static polarizability (phonons) (z) [Å] | 0.010 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.367 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -16.088 |
| COD id of parent bulk structure | COD 1530902 |
| 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] | -1.705 |
