| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.697 |
| Heat of formation [eV/atom] | -0.341 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Z2=1 |
| Band gap (PBE) [eV] | 0.045 |
| Band gap (HSE06) [eV] | 0.045 |
| 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 | Zr2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 16.053 |
| Thickness [Å] | 4.017 |
| Br2Zr2 (2BrZr-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.34 |
| Energy above convex hull [eV/atom] | 0.70 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
| Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
| ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
| Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
| Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
| Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
| Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
| Br2Zr2, (2BrZr-4) | -0.34 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.31 |
| Cij (N/m) | xx | yy | xy |
| xx | 38.27 | 40.47 | -0.00 |
| yy | 40.38 | 38.38 | 0.01 |
| xy | 0.02 | -0.02 | -0.19 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -2.10 N/m |
| Eigenvalue 1 | -0.19 N/m |
| Eigenvalue 2 | 78.75 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.045 |
| Direct band gap (PBE) | 0.045 |
| Valence band maximum wrt. vacuum (PBE) | -2.822 |
| Conduction band minimum wrt. vacuum (PBE) | -2.777 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.045 |
| Direct band gap (HSE06) | 0.045 |
| Valence band maximum wrt. vacuum (HSE06) | -2.691 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.646 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.11 m0 |
| Max eff. mass | 0.11 m0 |
| DOS eff. mass | 0.11 m0 |
| Crystal coordinates | [0.333, 0.334] |
| Warping parameter | -0.000 |
| Barrier height | > 140.2 meV |
| Distance to barrier | > 0.0224 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.12 m0 |
| Max eff. mass | 0.12 m0 |
| DOS eff. mass | 0.12 m0 |
| Crystal coordinates | [0.333, 0.334] |
| Warping parameter | 0.000 |
| Barrier height | > 102.6 meV |
| Distance to barrier | > 0.0224 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.79 |
| 1 | Br | -0.79 |
| 2 | Zr | 0.79 |
| 3 | Zr | 0.78 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 34.743 |
| Interband polarizability (y) [Å] | 34.858 |
| Interband polarizability (z) [Å] | 0.436 |
| Plasma frequency (x) [eV Å0.5] | 0.197 |
| Plasma frequency (y) [eV Å0.5] | 0.557 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrZr-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2Br2 |
| Reduced formula | ZrBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 16.053 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-f703da1e62c8 |
| Old uid | Br2Zr2-f703da1e62c8 |
| 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] | 4.017 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.045 |
| Direct band gap (PBE) [eV] | 0.045 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.527 |
| Fermi level wrt. vacuum (PBE) [eV] | -2.799 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -2.822 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -2.777 |
| minhessianeig | -0.306 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.045 |
| Direct band gap (HSE06) [eV] | 0.045 |
| Fermi level wrt. vacuum (HSE) [eV] | -2.668 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -2.691 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.646 |
| Interband polarizability (x) [Å] | 34.743 |
| Interband polarizability (y) [Å] | 34.858 |
| Interband polarizability (z) [Å] | 0.436 |
| Plasma frequency (x) [eV Å0.5] | 0.197 |
| Plasma frequency (y) [eV Å0.5] | 0.557 |
| Energy [eV] | -19.341 |
| 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] | 0.697 |
| Heat of formation [eV/atom] | -0.341 |
