| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Manti22_pushed |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.029 |
| Heat of formation [eV/atom] | -1.676 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.596 |
| Band gap (HSE06) [eV] | 1.161 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2Cl4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 20.766 |
| Thickness [Å] | 3.803 |
| Zr2Cl4 (2ZrCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.68 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 62.37 | 11.88 | 1.14 |
| yy | 11.63 | 69.12 | -9.64 |
| xy | 0.46 | -8.82 | 60.62 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 49.49 N/m |
| Eigenvalue 1 | 62.08 N/m |
| Eigenvalue 2 | 80.55 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.596 |
| Direct band gap (PBE) | 0.596 |
| Valence band maximum wrt. vacuum (PBE) | -4.550 |
| Conduction band minimum wrt. vacuum (PBE) | -3.954 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.73 m0 |
| Max eff. mass | 1.38 m0 |
| DOS eff. mass | 1.00 m0 |
| Crystal coordinates | [0.205, -0.205] |
| Warping parameter | -0.000 |
| Barrier height | > 45.6 meV |
| Distance to barrier | > 0.0213 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.24 m0 |
| Max eff. mass | 5.40 m0 |
| DOS eff. mass | 1.14 m0 |
| Crystal coordinates | [0.188, -0.188] |
| Warping parameter | 0.000 |
| Barrier height | > 10.6 meV |
| Distance to barrier | > 0.0213 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 2.13 | -0.07 | -0.19 |
| Py | -0.07 | 2.22 | -0.10 |
| Pz | -0.02 | -0.01 | 0.41 |
| ZClij | ux | uy | uz |
| Px | -0.64 | 0.40 | -0.00 |
| Py | 0.40 | -1.11 | -0.00 |
| Pz | -0.01 | -0.00 | -0.25 |
| ZClij | ux | uy | uz |
| Px | -1.49 | -0.33 | 0.19 |
| Py | -0.33 | -1.11 | 0.10 |
| Pz | 0.03 | 0.02 | -0.17 |
| ZClij | ux | uy | uz |
| Px | -0.64 | 0.40 | -0.00 |
| Py | 0.40 | -1.11 | -0.00 |
| Pz | -0.01 | -0.00 | -0.25 |
| ZZrij | ux | uy | uz |
| Px | 2.13 | -0.07 | -0.19 |
| Py | -0.07 | 2.22 | -0.10 |
| Pz | -0.02 | -0.01 | 0.41 |
| ZClij | ux | uy | uz |
| Px | -1.49 | -0.33 | 0.19 |
| Py | -0.33 | -1.11 | 0.10 |
| Pz | 0.03 | 0.02 | -0.17 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.39 |
| 1 | Cl | -0.69 |
| 2 | Cl | -0.69 |
| 3 | Zr | 1.39 |
| 4 | Cl | -0.70 |
| 5 | Cl | -0.70 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.457 |
| Interband polarizability (y) [Å] | 8.256 |
| Interband polarizability (z) [Å] | 0.356 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.03 |
| Phonons only (y) | 1.00 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 5.48 |
| Total (phonons + electrons) (y) | 9.26 |
| Total (phonons + electrons) (z) | 0.37 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrCl2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Zr2Cl4 |
| Reduced formula | ZrCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 20.766 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/1/Zr2Cl4-AB2-1-a-0 |
| Old uid | Zr2Cl4-05e387003989 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.803 |
| Structure origin | Manti22_pushed |
| Band gap (PBE) [eV] | 0.596 |
| Direct band gap (PBE) [eV] | 0.596 |
| gap_dir_nosoc | 0.597 |
| Vacuum level [eV] | 3.823 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.252 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.550 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.954 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.161 |
| Direct band gap (HSE06) [eV] | 1.195 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.119 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.700 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.539 |
| Interband polarizability (x) [Å] | 4.457 |
| Interband polarizability (y) [Å] | 8.256 |
| Interband polarizability (z) [Å] | 0.356 |
| Static polarizability (phonons) (x) [Å] | 1.028 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.485 |
| Static polarizability (phonons) (y) [Å] | 1.005 |
| Static polarizability (phonons + electrons) (y) [Å] | 9.261 |
| Static polarizability (phonons) (z) [Å] | 0.015 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.371 |
| Energy [eV] | -32.004 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| topology | Not checked |
| Energy above convex hull [eV/atom] | 0.029 |
| Heat of formation [eV/atom] | -1.676 |
