| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.467 |
| Heat of formation [eV/atom] | -1.238 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrCl2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 10.774 |
| Thickness [Å] | 3.893 |
| ZrCl2 (1ZrCl2-3) | |
|---|---|
| Heat of formation [eV/atom] | -1.24 |
| Energy above convex hull [eV/atom] | 0.47 |
| 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] | -2.05 |
| Cij (N/m) | xx | yy | xy |
| xx | 65.80 | 7.56 | -0.00 |
| yy | 7.56 | 65.80 | -0.00 |
| xy | 0.00 | 0.00 | -6.57 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -6.57 N/m |
| Eigenvalue 1 | 58.24 N/m |
| Eigenvalue 2 | 73.36 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.992 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.34 |
| 1 | Cl | -0.67 |
| 2 | Cl | -0.67 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.096 |
| Interband polarizability (y) [Å] | 7.145 |
| Interband polarizability (z) [Å] | 0.382 |
| Plasma frequency (x) [eV Å0.5] | 7.866 |
| Plasma frequency (y) [eV Å0.5] | 7.877 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrCl2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrCl2 |
| Reduced formula | ZrCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 10.774 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrCl2/ZrCl2-da3a08ec36da |
| Old uid | ZrCl2-da3a08ec36da |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.893 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.738 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.992 |
| minhessianeig | -2.052 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 7.096 |
| Interband polarizability (y) [Å] | 7.145 |
| Interband polarizability (z) [Å] | 0.382 |
| Plasma frequency (x) [eV Å0.5] | 7.866 |
| Plasma frequency (y) [eV Å0.5] | 7.877 |
| Energy [eV] | -14.688 |
| 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] | 0.467 |
| Heat of formation [eV/atom] | -1.238 |
