| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | -1.709 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | FM |
| Band gap [eV] | 0.000 |
| Band gap (HSE06) [eV] | 0.000 |
| Zr2Cl6 (2ZrCl3-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.71 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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 | 14.00 | 9.75 | -0.00 |
| yy | 10.18 | 14.37 | 0.01 |
| xy | -0.00 | -0.00 | 5.33 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.22 N/m |
| Eigenvalue 1 | 5.33 N/m |
| Eigenvalue 2 | 24.14 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Property | Value |
|---|---|
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 7.573 |
| Static interband polarizability at (y) [Å] | 7.573 |
| Static interband polarizability at (z) [Å] | 0.328 |
| Plasma frequency (x) [Å0.5] | 1.408 |
| Plasma frequency (y) [Å0.5] | 1.408 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.93 |
| 1 | Zr | 1.93 |
| 2 | Cl | -0.64 |
| 3 | Cl | -0.64 |
| 4 | Cl | -0.64 |
| 5 | Cl | -0.64 |
| 6 | Cl | -0.64 |
| 7 | Cl | -0.64 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrCl3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2Cl6 |
| Reduced formula | ZrCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 33.976 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrCl3/Zr2Cl6-953c899ee7d7 |
| Magnetic state | FM |
| Spin axis | z |
| Old uid | Zr2Cl6-953c899ee7d7 |
| Inversion symmetry | No |
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.124 |
| Fermi level [eV] | -1.232 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.000 |
| gap_dir_hse | 0.000 |
| Static interband polarizability at (x) [Å] | 7.573 |
| Static interband polarizability at (y) [Å] | 7.573 |
| Static interband polarizability at (z) [Å] | 0.328 |
| Plasma frequency (x) [Å0.5] | 1.408 |
| Plasma frequency (y) [Å0.5] | 1.408 |
| Energy [eV] | -39.186 |
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | -1.709 |
