Layer group number 72
Space group number 164
Layer group p-3m1
Number of layers 2
Binding Energy (gs) [meV/Å2] 18.635
Space group P-3m1
Distance [Å] 2.063
Slide Stability Stable
Bilayer ID BaCl2-00a09165a480-2-1_0_0_1--0.33_-0.67
Magnetic No
Band gap (PBE) 5.611
Monolayer ID BaCl2-00a09165a480
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.814 -0.000 0.000 Yes
2 -2.407 4.169 0.000 Yes
3 0.000 0.000 26.538 No
Lengths [Å] 4.814 4.814 26.538
Angles [°] 90.000 90.000 120.000

AB2/1BaCl2-1/monolayer/stackings.png
Stacking Binding energy [meV/Å2] Slide Stability
1BaCl2-1-2-1_-1_1_0--0.33_-0.67 13.500 -
1BaCl2-1-2-1_0_0_1--0.33_-0.67 18.635 Stable

DOS BZ

Miscellaneous details
Unique ID BaCl2-00a09165a480-2-1_0_0_1--0.33_-0.67
Number of atoms 6
Number of species 2
Formula Ba2Cl4
Reduced formula BaCl2
Stoichiometry AB2
Unit cell area [Å2] 20.066
evac 3.460
folder /home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaCl2/BaCl2-00a09165a480/BaCl2-2-1_0_0_1--0.33_-0.67
Monolayer ID BaCl2-00a09165a480
Bilayer ID BaCl2-00a09165a480-2-1_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) 5.611
gap_pbe_dir 5.633
gap_pbe_nosoc 5.618
gap_pbe_dir_nosoc 5.642
dipz -0.000
with_props Yes
Slide Stability Stable
Binding energy (zscan) 18.551
Binding Energy (gs) [meV/Å2] 18.635
Distance [Å] 2.063