Collection: 2dmaterials, Doc: 2dm-699

Formula: MoI3

Discovery Process: Element substitution from 2D material
Obtained from 2D: 2dm-3768

Exfoliation energy: 93.3 meV/atom
Decomposition energy: 0.0 meV/atom

a: 7.06 Å
b: 7.06 Å

(c: 22.87 Å)

Spacegroup: P-31m

Magnetic moment: 6.003142 μB/unit cell

Bandgap: 912.6 meV (direct) (PBE)

VASP inputs

Bandstructure and Density of States

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