Layer group number | 78 |
Space group | P-6m2 |
Energy above convex hull [eV/atom] | 0.167 |
Space group number | 187 |
Band gap (PBE) | 4.156 |
Magnetic | No |
Layer group | p-6m2 |
Number of layers | 1 |
Dynamically stable | Yes |
Stacking | Binding energy [meV/Å2] | Slide Stability |
---|---|---|
1BaBr2-1-2-1_0_0_1-0_0 | 4.798 | - |
1BaBr2-1-2--1_0_0_-1-Iz-0.33_-0.33 | 4.823 | - |
1BaBr2-1-2--1_0_0_-1-Iz-0_0 | 9.291 | Stable |
1BaBr2-1-2-1_0_0_1--0.67_-0.33 | 9.879 | Stable |
1BaBr2-1-2--1_0_0_-1-Iz--0.33_-0.67 | 10.418 | Stable |
Miscellaneous details | |
---|---|
Unique ID | BaBr2-1a59eff92917 |
Number of atoms | 3 |
Number of species | 2 |
Formula | BaBr2 |
Reduced formula | BaBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 19.068 |
evac | 3.017 |
folder | /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917 |
Monolayer ID | BaBr2-1a59eff92917 |
Number of layers | 1 |
Layer group number | 78 |
Layer group | p-6m2 |
Miscellaneous details | |
---|---|
Space group number | 187 |
Space group | P-6m2 |
equivalent_atoms | [0 1 1] |
has_inversion_symmetry | No |
Magnetic | No |
Energy above convex hull [eV/atom] | 0.167 |
Dynamically stable | Yes |
Band gap (PBE) | 4.156 |
gap_pbe_dir | 4.209 |
gap_pbe_nosoc | 4.213 |
gap_pbe_dir_nosoc | 4.267 |
dipz | 0.000 |