Number of layers | 2 |
Slide Stability | Stable |
Band gap (PBE) | 3.853 |
Space group | P-3m1 |
Magnetic | No |
Space group number | 164 |
Distance [Å] | 2.844 |
Layer group | p-3m1 |
Bilayer ID | BaBr2-1a59eff92917-2--1_0_0_-1-Iz--0.33_-0.67 |
Layer group number | 72 |
Binding Energy (gs) [meV/Å2] | 10.418 |
Monolayer ID | BaBr2-1a59eff92917 |
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 |
Key values [eV] | |
---|---|
Miscellaneous details | |
---|---|
Unique ID | BaBr2-1a59eff92917-2--1_0_0_-1-Iz--0.33_-0.67 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Ba2Br4 |
Reduced formula | BaBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 19.068 |
evac | 3.969 |
folder | /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917/BaBr2-2--1_0_0_-1-Iz--0.33_-0.67 |
Monolayer ID | BaBr2-1a59eff92917 |
Bilayer ID | BaBr2-1a59eff92917-2--1_0_0_-1-Iz--0.33_-0.67 |
Number of layers | 2 |
Layer group number | 72 |
Layer group | p-3m1 |
Space group number | 164 |
Miscellaneous details | |
---|---|
Space group | P-3m1 |
equivalent_atoms | [0 1 2 0 1 2] |
has_inversion_symmetry | Yes |
Magnetic | No |
Band gap (PBE) | 3.853 |
gap_pbe_dir | 3.883 |
gap_pbe_nosoc | 3.902 |
gap_pbe_dir_nosoc | 3.934 |
dipz | 0.000 |
with_props | Yes |
Slide Stability | Stable |
Binding energy (zscan) | 10.127 |
Binding Energy (gs) [meV/Å2] | 10.418 |
Distance [Å] | 2.844 |