| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.131 |
| Heat of formation [eV/atom] | -1.458 |
| 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) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr10Cl16 |
| Stoichiometry | A5B8 |
| Number of atoms | 26 |
| Unit cell area [Å2] | 40.152 |
| Thickness [Å] | 13.217 |
| Zr10Cl16 (2Zr5Cl8-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.46 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.024 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Zr5Cl8-1 |
| Number of atoms | 26 |
| Number of species | 2 |
| Formula | Zr10Cl16 |
| Reduced formula | Zr5Cl8 |
| Stoichiometry | A5B8 |
| Unit cell area [Å2] | 40.152 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A5B8/Zr5Cl8/Zr10Cl16-6e8afbea2aaf |
| Old uid | Zr10Cl16-66b146d6ce9d |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Point group | 1 |
| Inversion symmetry | No |
| Layer group | ? |
| Layer group number | -1 |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 13.217 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.908 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.024 |
| Dynamically stable | Unknown |
| Energy [eV] | -140.494 |
| 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] | 0.131 |
| Heat of formation [eV/atom] | -1.458 |
