| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.766 |
| Heat of formation [eV/atom] | -2.749 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.690 |
| Band gap (HSE06) [eV] | 3.561 |
| Band gap (G₀W₀) [eV] | 4.435 |
| 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 | ZrO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.522 |
| Thickness [Å] | 2.325 |
| ZrO2 (1ZrO2-3) | |
|---|---|
| Heat of formation [eV/atom] | -2.75 |
| Energy above convex hull [eV/atom] | 0.77 |
| 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] | -5.88 |
| Cij (N/m) | xx | yy | xy |
| xx | 156.96 | 78.04 | -0.00 |
| yy | 77.96 | 156.84 | 0.00 |
| xy | 0.00 | 0.00 | 79.19 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 78.90 N/m |
| Eigenvalue 1 | 79.19 N/m |
| Eigenvalue 2 | 234.90 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.690 |
| Direct band gap (PBE) | 1.811 |
| Valence band maximum wrt. vacuum (PBE) | -8.101 |
| Conduction band minimum wrt. vacuum (PBE) | -6.411 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.561 |
| Direct band gap (HSE06) | 3.684 |
| Valence band maximum wrt. vacuum (HSE06) | -9.371 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.810 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 4.435 |
| Direct band gap (G₀W₀) | 4.517 |
| Valence band maximum wrt. vacuum (G₀W₀) | -9.560 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -5.125 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 3.97 m0 |
| Max eff. mass | 4.20 m0 |
| DOS eff. mass | 4.09 m0 |
| Crystal coordinates | [0.158, 0.158] |
| Warping parameter | -0.001 |
| Barrier height | > 15.5 meV |
| Distance to barrier | > 0.023 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.96 m0 |
| Max eff. mass | 2.30 m0 |
| DOS eff. mass | 1.48 m0 |
| Crystal coordinates | [0.267, 0.267] |
| Warping parameter | 0.000 |
| Barrier height | > 17.5 meV |
| Distance to barrier | > 0.023 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.38 |
| 1 | O | -1.19 |
| 2 | O | -1.20 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.649 |
| Interband polarizability (y) [Å] | 1.649 |
| Interband polarizability (z) [Å] | 0.242 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 2.03 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrO2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrO2 |
| Reduced formula | ZrO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.522 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrO2/ZrO2-24a8929c68ce |
| Old uid | ZrO2-24a8929c68ce |
| 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] | 2.325 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.690 |
| Direct band gap (PBE) [eV] | 1.811 |
| gap_dir_nosoc | 1.829 |
| Vacuum level [eV] | 3.629 |
| Fermi level wrt. vacuum (PBE) [eV] | -7.256 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -8.101 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -6.411 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -5.879 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 3.561 |
| Direct band gap (HSE06) [eV] | 3.684 |
| Fermi level wrt. vacuum (HSE) [eV] | -7.590 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -9.371 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.810 |
| Band gap (G₀W₀) [eV] | 4.435 |
| Direct band gap (G₀W₀) [eV] | 4.517 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -7.342 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -9.560 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -5.125 |
| E_B | 2.028 |
| Interband polarizability (x) [Å] | 1.649 |
| Interband polarizability (y) [Å] | 1.649 |
| Interband polarizability (z) [Å] | 0.242 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -25.898 |
| 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] | 0.766 |
| Heat of formation [eV/atom] | -2.749 |