| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.199 |
| Heat of formation [eV/atom] | -1.026 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr14Cl12 |
| Stoichiometry | A6B7 |
| Number of atoms | 26 |
| Unit cell area [Å2] | 29.649 |
| Thickness [Å] | 15.813 |
| Cl12Zr14 (2Cl6Zr7-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.03 |
| Energy above convex hull [eV/atom] | 0.20 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 156.39 | 116.03 | 2.53 |
| yy | 133.19 | 129.43 | -0.92 |
| xy | -1.64 | 0.47 | 0.50 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 0.70 N/m |
| Eigenvalue 1 | 17.67 N/m |
| Eigenvalue 2 | 267.95 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.953 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 0.79 |
| 1 | Zr | 0.37 |
| 2 | Cl | -0.70 |
| 3 | Cl | -0.90 |
| 4 | Zr | 0.44 |
| 5 | Zr | 0.79 |
| 6 | Cl | -0.90 |
| 7 | Cl | -0.69 |
| 8 | Zr | 0.79 |
| 9 | Zr | 0.44 |
| 10 | Cl | -0.69 |
| 11 | Cl | -0.90 |
| 12 | Zr | 0.44 |
| 13 | Zr | 0.79 |
| 14 | Cl | -0.90 |
| 15 | Cl | -0.70 |
| 16 | Zr | 0.79 |
| 17 | Zr | 0.44 |
| 18 | Cl | -0.70 |
| 19 | Cl | -0.90 |
| 20 | Zr | 0.37 |
| 21 | Zr | 0.79 |
| 22 | Cl | -0.90 |
| 23 | Cl | -0.70 |
| 24 | Zr | 1.16 |
| 25 | Zr | 1.17 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Cl6Zr7-1 |
| Number of atoms | 26 |
| Number of species | 2 |
| Formula | Zr14Cl12 |
| Reduced formula | Zr7Cl6 |
| Stoichiometry | A6B7 |
| Unit cell area [Å2] | 29.649 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A6B7/Cl6Zr7/Cl12Zr14-d7e96f92c191 |
| Old uid | Cl12Zr14-107fae29d0a6 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 15.813 |
| Miscellaneous details | |
|---|---|
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.811 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.953 |
| Dynamically stable | Unknown |
| Energy [eV] | -151.741 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.199 |
| Heat of formation [eV/atom] | -1.026 |
