Layer group number | 72 |
Space group | P-3m1 |
Energy above convex hull [eV/atom] | 0.056 |
Space group number | 164 |
Band gap (PBE) | 4.901 |
Magnetic | No |
Layer group | p-3m1 |
Number of layers | 1 |
Dynamically stable | Yes |
Stacking | Binding energy [meV/Å2] | Slide Stability |
---|---|---|
1BaBr2-2-2-1_-1_1_0-0_0 | 4.336 | - |
1BaBr2-2-2-1_0_0_1--0.67_-0.33 | 4.758 | - |
1BaBr2-2-2-1_0_0_1-0_0 | 9.174 | - |
1BaBr2-2-2-1_-1_1_0--0.33_-0.67 | 11.266 | Stable |
1BaBr2-2-2-1_0_0_1--0.33_-0.67 | 13.050 | Stable |
Miscellaneous details | |
---|---|
Unique ID | BaBr2-74dc20d8f1ff |
Number of atoms | 3 |
Number of species | 2 |
Formula | BaBr2 |
Reduced formula | BaBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 21.333 |
evac | 2.660 |
folder | /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff |
Monolayer ID | BaBr2-74dc20d8f1ff |
Number of layers | 1 |
Layer group number | 72 |
Layer group | p-3m1 |
Miscellaneous details | |
---|---|
Space group number | 164 |
Space group | P-3m1 |
equivalent_atoms | [0 1 1] |
has_inversion_symmetry | Yes |
Magnetic | No |
Energy above convex hull [eV/atom] | 0.056 |
Dynamically stable | Yes |
Band gap (PBE) | 4.901 |
gap_pbe_dir | 4.919 |
gap_pbe_nosoc | 4.986 |
gap_pbe_dir_nosoc | 5.066 |
dipz | -0.000 |