Collection: 2dmaterials, Doc: 2dm-3763

Formula: ZrNCl

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-632657

Exfoliation energy: 61.8 meV/atom
Decomposition energy: 230.5 meV/atom

a: 3.45 Å
b: 3.45 Å

(c: 22.45 Å)

Spacegroup: P3m1

Magnetic moment: -0.0 μB/unit cell

Bandgap: 3178.2 meV (indirect) (PBE)

VASP inputs

Bandstructure and Density of States

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