| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.742 |
| Heat of formation [eV/atom] | -0.585 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.036 |
| Band gap (HSE06) [eV] | 0.036 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Cl2Zr2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.181 |
| Thickness [Å] | 3.647 |
| Cl2Zr2 (2ClZr-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.58 |
| Energy above convex hull [eV/atom] | 0.74 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.20 |
| Cij (N/m) | xx | yy | xy |
| xx | 52.43 | 47.72 | -0.01 |
| yy | 48.28 | 52.54 | 0.01 |
| xy | 0.01 | -0.01 | 5.26 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.48 N/m |
| Eigenvalue 1 | 5.26 N/m |
| Eigenvalue 2 | 100.49 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.036 |
| Direct band gap (PBE) | 0.036 |
| Valence band maximum wrt. vacuum (PBE) | -2.443 |
| Conduction band minimum wrt. vacuum (PBE) | -2.407 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.036 |
| Direct band gap (HSE06) | 0.036 |
| Valence band maximum wrt. vacuum (HSE06) | -2.278 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.241 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.05 m0 |
| Max eff. mass | 0.05 m0 |
| DOS eff. mass | 0.05 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 227.9 meV |
| Distance to barrier | > 0.023 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.05 m0 |
| Max eff. mass | 0.05 m0 |
| DOS eff. mass | 0.05 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | 0.000 |
| Barrier height | > 149.9 meV |
| Distance to barrier | > 0.023 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.88 |
| 1 | Cl | -0.88 |
| 2 | Zr | 0.88 |
| 3 | Zr | 0.87 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 28.175 |
| Interband polarizability (y) [Å] | 28.502 |
| Interband polarizability (z) [Å] | 0.392 |
| Plasma frequency (x) [eV Å0.5] | 0.258 |
| Plasma frequency (y) [eV Å0.5] | 0.535 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClZr-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cl2Zr2 |
| Reduced formula | ClZr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.181 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClZr/Cl2Zr2-14bc47f10ec6 |
| Old uid | Cl2Zr2-14bc47f10ec6 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.647 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.036 |
| Direct band gap (PBE) [eV] | 0.036 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.426 |
| Fermi level wrt. vacuum (PBE) [eV] | -2.425 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -2.443 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -2.407 |
| minhessianeig | -0.201 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.036 |
| Direct band gap (HSE06) [eV] | 0.036 |
| Fermi level wrt. vacuum (HSE) [eV] | -2.260 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -2.278 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.241 |
| Interband polarizability (x) [Å] | 28.175 |
| Interband polarizability (y) [Å] | 28.502 |
| Interband polarizability (z) [Å] | 0.392 |
| Plasma frequency (x) [eV Å0.5] | 0.258 |
| Plasma frequency (y) [eV Å0.5] | 0.535 |
| Energy [eV] | -20.716 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| topology | Z2=1 |
| Energy above convex hull [eV/atom] | 0.742 |
| Heat of formation [eV/atom] | -0.585 |
