| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.450 |
| Heat of formation [eV/atom] | -2.232 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| 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 | O2Zr2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 9.960 |
| Thickness [Å] | 4.362 |
| O2Zr2 (2OZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.23 |
| Energy above convex hull [eV/atom] | 0.45 |
| Monolayers from C2DB | |
|---|---|
| ZrO2 (1ZrO2-1) | -3.30 eV/atom |
| Zr4O8 (4ZrO2-1) | -3.14 eV/atom |
| ZrO2 (1ZrO2-2) | -3.05 eV/atom |
| ZrO2 (1ZrO2-3) | -2.75 eV/atom |
| Zr2O6 (2ZrO3-1) | -2.48 eV/atom |
| O2Zr2, (2OZr-1) | -2.23 eV/atom |
| O2Zr2 (2OZr-2) | -2.05 eV/atom |
| O2Zr2 (2OZr-3) | -1.95 eV/atom |
| O2Zr2 (2OZr-4) | -1.81 eV/atom |
| OZr (1OZr-1) | -1.69 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.83 |
| Cij (N/m) | xx | yy | xy |
| xx | 140.35 | 65.28 | -0.00 |
| yy | 67.16 | 139.72 | 0.00 |
| xy | 0.00 | 0.00 | 76.22 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 73.82 N/m |
| Eigenvalue 1 | 76.22 N/m |
| Eigenvalue 2 | 206.25 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.164 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.38 |
| 1 | Zr | 1.32 |
| 2 | O | -1.35 |
| 3 | O | -1.35 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 11.066 |
| Interband polarizability (y) [Å] | 11.066 |
| Interband polarizability (z) [Å] | 0.564 |
| Plasma frequency (x) [eV Å0.5] | 6.765 |
| Plasma frequency (y) [eV Å0.5] | 6.765 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2OZr-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | O2Zr2 |
| Reduced formula | OZr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 9.960 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/OZr/O2Zr2-13ecd0da4a2d |
| Old uid | O2Zr2-13ecd0da4a2d |
| 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] | 4.362 |
| 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] | 4.058 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.164 |
| minhessianeig | -1.830 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 11.066 |
| Interband polarizability (y) [Å] | 11.066 |
| Interband polarizability (z) [Å] | 0.564 |
| Plasma frequency (x) [eV Å0.5] | 6.765 |
| Plasma frequency (y) [eV Å0.5] | 6.765 |
| Energy [eV] | -33.981 |
| 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] | 0.450 |
| Heat of formation [eV/atom] | -2.232 |
