| 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] | -1.340 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.591 |
| Band gap (HSE06) [eV] | 1.140 |
| 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 | Zr2Br4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 22.712 |
| Thickness [Å] | 4.086 |
| Zr2Br4 (2ZrBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.34 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 59.66 | 11.40 | 1.48 |
| yy | 11.03 | 64.78 | -7.62 |
| xy | 0.74 | -7.14 | 56.99 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 47.30 N/m |
| Eigenvalue 1 | 58.88 N/m |
| Eigenvalue 2 | 75.24 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.591 |
| Direct band gap (PBE) | 0.632 |
| Valence band maximum wrt. vacuum (PBE) | -4.336 |
| Conduction band minimum wrt. vacuum (PBE) | -3.745 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.83 m0 |
| Max eff. mass | 1.25 m0 |
| DOS eff. mass | 1.02 m0 |
| Crystal coordinates | [0.210, -0.210] |
| Warping parameter | -0.001 |
| Barrier height | > 47.5 meV |
| Distance to barrier | > 0.0205 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.35 m0 |
| Max eff. mass | 3.56 m0 |
| DOS eff. mass | 1.11 m0 |
| Crystal coordinates | [0.674, -0.175] |
| Warping parameter | 0.000 |
| Barrier height | > 14.8 meV |
| Distance to barrier | > 0.0205 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 2.01 | -0.09 | -0.18 |
| Py | -0.09 | 2.12 | -0.09 |
| Pz | -0.02 | -0.01 | 0.35 |
| ZBrij | ux | uy | uz |
| Px | -0.64 | 0.39 | -0.02 |
| Py | 0.38 | -1.09 | -0.01 |
| Pz | -0.01 | -0.01 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | -1.37 | -0.29 | 0.20 |
| Py | -0.29 | -1.03 | 0.11 |
| Pz | 0.03 | 0.02 | -0.13 |
| ZBrij | ux | uy | uz |
| Px | -0.64 | 0.39 | -0.02 |
| Py | 0.38 | -1.09 | -0.01 |
| Pz | -0.01 | -0.01 | -0.21 |
| ZZrij | ux | uy | uz |
| Px | 2.01 | -0.09 | -0.18 |
| Py | -0.09 | 2.12 | -0.09 |
| Pz | -0.02 | -0.01 | 0.35 |
| ZBrij | ux | uy | uz |
| Px | -1.37 | -0.29 | 0.20 |
| Py | -0.29 | -1.03 | 0.11 |
| Pz | 0.03 | 0.02 | -0.13 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.29 |
| 1 | Br | -0.63 |
| 2 | Br | -0.63 |
| 3 | Zr | 1.28 |
| 4 | Br | -0.66 |
| 5 | Br | -0.66 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.934 |
| Interband polarizability (y) [Å] | 8.617 |
| Interband polarizability (z) [Å] | 0.403 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.93 |
| Phonons only (y) | 0.93 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 5.86 |
| Total (phonons + electrons) (y) | 9.55 |
| Total (phonons + electrons) (z) | 0.41 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrBr2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Zr2Br4 |
| Reduced formula | ZrBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 22.712 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Zr2Br4-AB2-2-i-0 |
| Old uid | Zr2Br4-9c4718823b56 |
| 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] | 4.086 |
| Structure origin | Manti22_pushed |
| Band gap (PBE) [eV] | 0.591 |
| Direct band gap (PBE) [eV] | 0.632 |
| gap_dir_nosoc | 0.634 |
| Vacuum level [eV] | 3.766 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.041 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.336 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.745 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.140 |
| Direct band gap (HSE06) [eV] | 1.177 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.917 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.487 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.347 |
| Interband polarizability (x) [Å] | 4.934 |
| Interband polarizability (y) [Å] | 8.617 |
| Interband polarizability (z) [Å] | 0.403 |
| Static polarizability (phonons) (x) [Å] | 0.929 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.863 |
| Static polarizability (phonons) (y) [Å] | 0.931 |
| Static polarizability (phonons + electrons) (y) [Å] | 9.548 |
| Static polarizability (phonons) (z) [Å] | 0.011 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.414 |
| Energy [eV] | -29.181 |
| 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] | -1.340 |
