Collection: twodmaterials, Doc: 2dm-4410

Formula: NiPS3

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-676040

Exfoliation energy: 61.9 meV/atom
Decomposition energy: 65.0 meV/atom

a: 5.83 Å
b: 5.83 Å

(c: 23.04 Å)

Spacegroup: P-31m

Magnetic moment: 4.0034849 μB/unit cell

Bandgap: 47.3 meV (indirect) (PBE)

VASP inputs

Bandstructure and Density of States

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