Layer group number | 72 |
Bilayer ID | BaI2-080cc67ae6c9-2-1_0_0_1--0.33_-0.67 |
Slide Stability | Stable |
Space group | P-3m1 |
Binding Energy (gs) [meV/Å2] | 9.622 |
Distance [Å] | 3.103 |
Space group number | 164 |
Band gap (PBE) | 3.538 |
Magnetic | No |
Layer group | p-3m1 |
Number of layers | 2 |
Monolayer ID | BaI2-080cc67ae6c9 |
Stacking | Binding energy [meV/Å2] | Slide Stability |
---|---|---|
1BaI2-1-2-1_-1_1_0-0_0 | 4.304 | - |
1BaI2-1-2-1_0_0_1--0.67_-0.33 | 4.336 | - |
1BaI2-1-2-1_0_0_1-0_0 | 8.621 | Stable |
1BaI2-1-2-1_-1_1_0--0.33_-0.67 | 9.179 | Stable |
1BaI2-1-2-1_0_0_1--0.33_-0.67 | 9.622 | Stable |
Key values [eV] | |
---|---|
Miscellaneous details | |
---|---|
Unique ID | BaI2-080cc67ae6c9-2-1_0_0_1--0.33_-0.67 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Ba2I4 |
Reduced formula | BaI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 23.344 |
evac | 3.879 |
folder | /home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaI2/BaI2-080cc67ae6c9/BaI2-2-1_0_0_1--0.33_-0.67 |
Monolayer ID | BaI2-080cc67ae6c9 |
Bilayer ID | BaI2-080cc67ae6c9-2-1_0_0_1--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 2 1] |
has_inversion_symmetry | Yes |
Magnetic | No |
Band gap (PBE) | 3.538 |
gap_pbe_dir | 3.861 |
gap_pbe_nosoc | 3.828 |
gap_pbe_dir_nosoc | 4.084 |
dipz | -0.000 |
with_props | Yes |
Slide Stability | Stable |
Binding energy (zscan) | 9.201 |
Binding Energy (gs) [meV/Å2] | 9.622 |
Distance [Å] | 3.103 |