Dynamically stable Yes
Magnetic No
Space group P-3m1
Number of layers 1
Band gap (PBE) 3.876
Layer group p-3m1
Layer group number 72
Energy above convex hull [eV/atom] 0.021
Space group number 164
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 18.572 No
Lengths [Å] 5.192 5.192 18.572
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

Miscellaneous details
Unique ID BaI2-080cc67ae6c9
Number of atoms 3
Number of species 2
Formula BaI2
Reduced formula BaI2
Stoichiometry AB2
Unit cell area [Å2] 23.344
evac 2.945
folder /home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaI2/BaI2-080cc67ae6c9
Monolayer ID BaI2-080cc67ae6c9
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] 0.021
Dynamically stable Yes
Band gap (PBE) 3.876
gap_pbe_dir 4.080
gap_pbe_nosoc 4.165
gap_pbe_dir_nosoc 4.339
dipz 0.000
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