Collection: 2dmaterials, Doc: 2dm-3969

Formula: BaCaI4

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-766348

Exfoliation energy: 164.2 meV/atom
Decomposition energy: 141.9 meV/atom

a: 7.02 Å
b: 8.05 Å

(c: 28.75 Å)

Spacegroup: P2_12_12

Magnetic moment: -0.0 μB/unit cell

Bandgap: 3969.9 meV (direct) (PBE)

VASP inputs

Bandstructure and Density of States

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