| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Manti22_pushed |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.911 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.429 |
| Band gap (HSE06) [eV] | 0.889 |
| 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 | Zr2I4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 26.052 |
| Thickness [Å] | 4.402 |
| Zr2I4 (2ZrI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.91 |
| Energy above convex hull [eV/atom] | 0.00 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 56.70 | 10.31 | 1.52 |
| yy | 9.57 | 57.98 | -2.63 |
| xy | 1.15 | -2.90 | 50.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 45.66 N/m |
| Eigenvalue 1 | 52.10 N/m |
| Eigenvalue 2 | 67.37 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.429 |
| Direct band gap (PBE) | 0.536 |
| Valence band maximum wrt. vacuum (PBE) | -4.121 |
| Conduction band minimum wrt. vacuum (PBE) | -3.692 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.93 m0 |
| Max eff. mass | 0.98 m0 |
| DOS eff. mass | 0.95 m0 |
| Crystal coordinates | [0.200, -0.200] |
| Warping parameter | -0.000 |
| Barrier height | > 44.6 meV |
| Distance to barrier | > 0.0189 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.36 m0 |
| Max eff. mass | 1.58 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.647, -0.147] |
| Warping parameter | 0.000 |
| Barrier height | > 31.8 meV |
| Distance to barrier | > 0.0192 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 1.67 | -0.22 | -0.19 |
| Py | -0.22 | 1.92 | -0.10 |
| Pz | -0.02 | -0.01 | 0.23 |
| ZIij | ux | uy | uz |
| Px | -0.59 | 0.42 | -0.02 |
| Py | 0.42 | -1.08 | -0.01 |
| Pz | -0.01 | -0.01 | -0.14 |
| ZIij | ux | uy | uz |
| Px | -1.08 | -0.21 | 0.21 |
| Py | -0.21 | -0.83 | 0.12 |
| Pz | 0.03 | 0.02 | -0.09 |
| ZIij | ux | uy | uz |
| Px | -0.59 | 0.42 | -0.02 |
| Py | 0.42 | -1.08 | -0.01 |
| Pz | -0.01 | -0.01 | -0.14 |
| ZZrij | ux | uy | uz |
| Px | 1.67 | -0.22 | -0.19 |
| Py | -0.22 | 1.92 | -0.10 |
| Pz | -0.02 | -0.01 | 0.23 |
| ZIij | ux | uy | uz |
| Px | -1.08 | -0.21 | 0.21 |
| Py | -0.21 | -0.83 | 0.12 |
| Pz | 0.03 | 0.02 | -0.09 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.18 |
| 1 | I | -0.58 |
| 2 | I | -0.58 |
| 3 | Zr | 1.18 |
| 4 | I | -0.60 |
| 5 | I | -0.60 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.494 |
| Interband polarizability (y) [Å] | 10.918 |
| Interband polarizability (z) [Å] | 0.463 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.61 |
| Phonons only (y) | 0.72 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 7.10 |
| Total (phonons + electrons) (y) | 11.64 |
| Total (phonons + electrons) (z) | 0.47 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrI2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Zr2I4 |
| Reduced formula | ZrI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 26.052 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Zr2I4-AB2-2-i-0 |
| Old uid | Zr2I4-2fff9853c500 |
| 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] | 4.402 |
| Structure origin | Manti22_pushed |
| Band gap (PBE) [eV] | 0.429 |
| Direct band gap (PBE) [eV] | 0.536 |
| gap_dir_nosoc | 0.539 |
| Vacuum level [eV] | 4.111 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.907 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.121 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.692 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.889 |
| Direct band gap (HSE06) [eV] | 0.892 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.769 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.214 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.325 |
| Interband polarizability (x) [Å] | 6.494 |
| Interband polarizability (y) [Å] | 10.918 |
| Interband polarizability (z) [Å] | 0.463 |
| Static polarizability (phonons) (x) [Å] | 0.608 |
| Static polarizability (phonons + electrons) (x) [Å] | 7.101 |
| Static polarizability (phonons) (y) [Å] | 0.724 |
| Static polarizability (phonons + electrons) (y) [Å] | 11.641 |
| Static polarizability (phonons) (z) [Å] | 0.005 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.468 |
| Energy [eV] | -26.186 |
| 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 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.911 |
