| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.075 |
| Heat of formation [eV/atom] | -2.191 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 4.678 |
| Band gap (HSE) [eV] | 5.787 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ba2Br4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 40.364 |
| Thickness [Å] | 3.286 |
| Ba2Br4 (2BaBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.19 |
| Energy above convex hull [eV/atom] | 0.08 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 12.77 | 2.67 | -0.00 |
| yy | 2.78 | 13.51 | -0.00 |
| xy | 0.00 | 0.00 | 9.41 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 9.41 N/m |
| Eigenvalue 1 | 10.39 N/m |
| Eigenvalue 2 | 15.89 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 4.678 |
| Direct band gap | 4.698 |
| VBM wrt. vacuum | -6.825 |
| CBM wrt. vacuum | -2.147 |
| Vacuum level shift | -0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 5.787 |
| Direct band gap | 5.803 |
| VBM wrt. vacuum | -7.671 |
| CBM wrt. vacuum | -1.885 |
| ZBaij | ux | uy | uz |
| Px | 2.70 | -0.00 | -0.00 |
| Py | -0.00 | 2.59 | 0.00 |
| Pz | 0.00 | 0.00 | 0.89 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | 0.00 | -0.25 |
| Py | 0.00 | -1.30 | 0.00 |
| Pz | -0.08 | -0.00 | -0.44 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | 0.00 | 0.25 |
| Py | 0.00 | -1.30 | -0.00 |
| Pz | 0.08 | 0.00 | -0.44 |
| ZBaij | ux | uy | uz |
| Px | 2.70 | -0.00 | -0.00 |
| Py | -0.00 | 2.59 | -0.00 |
| Pz | -0.00 | -0.00 | 0.89 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | -0.00 | -0.25 |
| Py | -0.00 | -1.30 | -0.00 |
| Pz | -0.08 | 0.00 | -0.44 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | -0.00 | 0.25 |
| Py | -0.00 | -1.30 | 0.00 |
| Pz | 0.08 | -0.00 | -0.44 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ba | 1.54 |
| 1 | Ba | 1.54 |
| 2 | Br | -0.77 |
| 3 | Br | -0.77 |
| 4 | Br | -0.77 |
| 5 | Br | -0.77 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 0.949 |
| Interband polarizability (y) [Å] | 0.886 |
| Interband polarizability (z) [Å] | 0.311 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.81 |
| Phonons only (y) | 1.60 |
| Phonons only (z) | 0.12 |
| Total (phonons + electrons) (x) | 2.76 |
| Total (phonons + electrons) (y) | 2.49 |
| Total (phonons + electrons) (z) | 0.43 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BaBr2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ba2Br4 |
| Reduced formula | BaBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 40.364 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/BaBr2/Ba2Br4-c865c1ba6cf8 |
| Old uid | Ba2Br4-6efc9e9a2adb |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.286 |
| Structure origin | Wang23 |
| Band gap [eV] | 4.678 |
| Direct band gap [eV] | 4.698 |
| gap_dir_nosoc | 4.788 |
| Vacuum level [eV] | 2.682 |
| Fermi level wrt. vacuum [eV] | -4.486 |
| VBM wrt. vacuum [eV] | -6.825 |
| CBM wrt. vacuum [eV] | -2.147 |
| Vacuum level shift [eV] | -0.000 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 5.787 |
| Direct band gap [eV] | 5.803 |
| Fermi level wrt. vacuum [eV] | -4.778 |
| VBM wrt. vacuum [eV] | -7.671 |
| CBM wrt. vacuum [eV] | -1.885 |
| Interband polarizability (x) [Å] | 0.949 |
| Interband polarizability (y) [Å] | 0.886 |
| Interband polarizability (z) [Å] | 0.311 |
| Static polarizability (phonons) (x) [Å] | 1.808 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.757 |
| Static polarizability (phonons) (y) [Å] | 1.602 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.488 |
| Static polarizability (phonons) (z) [Å] | 0.120 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.430 |
| Energy [eV] | -23.142 |
| 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] | 0.075 |
| Heat of formation [eV/atom] | -2.191 |
