Collection: 2dmaterials, Doc: 2dm-3718

Formula: MoNCl3

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-23396

Exfoliation energy: 54.0 meV/atom
Decomposition energy: 0.0 meV/atom

a: 8.17 Å
b: 9.17 Å

(c: 25.98 Å)

Spacegroup: P-1

Magnetic moment: 0.0 μB/unit cell

Bandgap: 1610.0 meV (direct) (PBE)

VASP inputs

Bandstructure and Density of States

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