| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.155 |
| Heat of formation [eV/atom] | -2.482 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 3.586 |
| Band gap (HSE06) [eV] | 5.760 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2O6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 13.329 |
| Thickness [Å] | 4.713 |
| Zr2O6 (2ZrO3-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.48 |
| Energy above convex hull [eV/atom] | 0.15 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -2.76 | 7.03 | 0.00 |
| X | 1.34 | 7.50 | 0.00 |
| S | 0.38 | 8.35 | 0.56 |
| Y | -2.55 | 7.13 | 0.00 |
| kVBM | -2.76 | 7.03 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 2.73 | -4.10 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.09 | 7.95 | -0.00 |
| X | -0.83 | 2.98 | -0.00 |
| S | 1.64 | 6.33 | -0.11 |
| Y | -0.70 | -8.90 | -0.00 |
| kCBM | -0.04 | 2.94 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 124.08 | 39.68 | -0.01 |
| yy | 42.79 | 235.89 | 0.02 |
| xy | -0.00 | 0.00 | 106.39 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 106.39 N/m |
| Eigenvalue 1 | 110.53 N/m |
| Eigenvalue 2 | 249.43 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 3.586 |
| Direct band gap (PBE) | 3.709 |
| Valence band maximum wrt. vacuum (PBE) | -7.665 |
| Conduction band minimum wrt. vacuum (PBE) | -4.079 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 5.760 |
| Direct band gap (HSE06) | 5.780 |
| Valence band maximum wrt. vacuum (HSE06) | -9.025 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.265 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.79 m0 |
| Max eff. mass | 14.08 m0 |
| DOS eff. mass | 5.01 m0 |
| Crystal coordinates | [-0.000, -0.059] |
| Warping parameter | -0.001 |
| Barrier height | 0.9 meV |
| Distance to barrier | 0.0166 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.85 m0 |
| Max eff. mass | 1.17 m0 |
| DOS eff. mass | 1.00 m0 |
| Crystal coordinates | [-0.466, 0.000] |
| Warping parameter | 0.001 |
| Barrier height | 10.6 meV |
| Distance to barrier | 0.00918 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 3.73 | 0.00 | -0.00 |
| Py | 0.00 | 5.92 | 0.00 |
| Pz | 0.00 | 0.00 | 1.22 |
| ZOij | ux | uy | uz |
| Px | -2.72 | -0.00 | 0.00 |
| Py | -0.00 | -2.33 | -0.00 |
| Pz | 0.00 | -0.00 | -0.59 |
| ZOij | ux | uy | uz |
| Px | -0.51 | 0.00 | 0.07 |
| Py | 0.00 | -1.79 | -0.00 |
| Pz | 0.16 | -0.00 | -0.32 |
| ZOij | ux | uy | uz |
| Px | -0.51 | -0.00 | -0.07 |
| Py | -0.00 | -1.79 | -0.00 |
| Pz | -0.16 | -0.00 | -0.32 |
| ZZrij | ux | uy | uz |
| Px | 3.73 | -0.00 | -0.00 |
| Py | -0.00 | 5.92 | 0.00 |
| Pz | 0.00 | 0.00 | 1.22 |
| ZOij | ux | uy | uz |
| Px | -2.72 | 0.00 | 0.00 |
| Py | 0.00 | -2.33 | -0.00 |
| Pz | 0.00 | -0.00 | -0.59 |
| ZOij | ux | uy | uz |
| Px | -0.51 | 0.00 | 0.07 |
| Py | 0.00 | -1.79 | -0.00 |
| Pz | 0.16 | -0.00 | -0.32 |
| ZOij | ux | uy | uz |
| Px | -0.51 | -0.00 | -0.07 |
| Py | -0.00 | -1.79 | -0.00 |
| Pz | -0.16 | -0.00 | -0.32 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.54 |
| 1 | Zr | 2.54 |
| 2 | O | -1.31 |
| 3 | O | -1.31 |
| 4 | O | -0.59 |
| 5 | O | -0.63 |
| 6 | O | -0.63 |
| 7 | O | -0.59 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.539 |
| Interband polarizability (y) [Å] | 2.047 |
| Interband polarizability (z) [Å] | 0.370 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.56 |
| Phonons only (y) | 5.26 |
| Phonons only (z) | 0.10 |
| Total (phonons + electrons) (x) | 4.10 |
| Total (phonons + electrons) (y) | 7.30 |
| Total (phonons + electrons) (z) | 0.47 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 2.8 | 1 |
| Mode 2 | 0. | 2 |
| Mode 3 | 102.6 | 1 |
| Mode 4 | 130.6 | 2 |
| Mode 5 | 189.1 | 1 |
| Mode 6 | 210.4 | 1 |
| Mode 7 | 351.5 | 1 |
| Mode 8 | 353.8 | 1 |
| Mode 9 | 356.1 | 1 |
| Mode 10 | 401.4 | 1 |
| Mode 11 | 406.1 | 1 |
| Mode 12 | 418.1 | 1 |
| Mode 13 | 436.8 | 1 |
| Mode 14 | 444. | 1 |
| Mode 15 | 450.8 | 2 |
| Mode 16 | 462.3 | 1 |
| Mode 17 | 494.8 | 1 |
| Mode 18 | 590. | 1 |
| Mode 19 | 620.6 | 1 |
| Mode 20 | 916.7 | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrO3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2O6 |
| Reduced formula | ZrO3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 13.329 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrO3/Zr2O6-04a84154f901 |
| Old uid | Zr2O6-04a84154f901 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.713 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 3.586 |
| Direct band gap (PBE) [eV] | 3.709 |
| gap_dir_nosoc | 3.712 |
| Vacuum level [eV] | 4.641 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.872 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.665 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.079 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 5.760 |
| Direct band gap (HSE06) [eV] | 5.780 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.145 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -9.025 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.265 |
| Interband polarizability (x) [Å] | 1.539 |
| Interband polarizability (y) [Å] | 2.047 |
| Interband polarizability (z) [Å] | 0.370 |
| Static polarizability (phonons) (x) [Å] | 2.558 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.097 |
| Static polarizability (phonons) (y) [Å] | 5.257 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.304 |
| Static polarizability (phonons) (z) [Å] | 0.098 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.468 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -65.407 |
| 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] | 0.155 |
| Heat of formation [eV/atom] | -2.482 |
