Layer group number 78
Space group number 187
Layer group p-6m2
Number of layers 2
Binding Energy (gs) [meV/Å2] 4.304
Space group P-6m2
Distance [Å] 4.284
Slide Stability -
Bilayer ID BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Magnetic No
Band gap (PBE) 3.697
Monolayer ID BaI2-080cc67ae6c9
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.192 -0.000 0.000 Yes
2 -2.596 4.496 0.000 Yes
3 0.000 0.000 28.144 No
Lengths [Å] 5.192 5.192 28.144
Angles [°] 90.000 90.000 120.000

AB2/1BaI2-1/monolayer/stackings.png
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

DOS BZ

Miscellaneous details
Unique ID BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Number of atoms 6
Number of species 2
Formula Ba2I4
Reduced formula BaI2
Stoichiometry AB2
Unit cell area [Å2] 23.344
evac 3.891
folder /home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaI2/BaI2-080cc67ae6c9/BaI2-2-1_-1_1_0-0_0
Monolayer ID BaI2-080cc67ae6c9
Bilayer ID BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Number of layers 2
Layer group number 78
Layer group p-6m2
Space group number 187
Miscellaneous details
Space group P-6m2
equivalent_atoms [0 1 2 0 2 1]
has_inversion_symmetry No
Magnetic No
Band gap (PBE) 3.697
gap_pbe_dir 3.912
gap_pbe_nosoc 3.943
gap_pbe_dir_nosoc 4.129
dipz -0.000
with_props No
Slide Stability -
Binding energy (zscan) 4.283
Binding Energy (gs) [meV/Å2] 4.304
Distance [Å] 4.284