Collection: 2dmaterials, Doc: 2dm-4049

Formula: FePS3

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-5864

Exfoliation energy: 81.4 meV/atom
Decomposition energy: 137.9 meV/atom

a: 5.91 Å
b: 5.93 Å

(c: 23.18 Å)

Spacegroup: P-31m

Magnetic moment: 8.0036111 μB/unit cell

Bandgap: 0.0 meV (PBE)

VASP inputs

Bandstructure and Density of States

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