Collection: twodmaterials, Doc: 2dm-5326

Formula: ZrS3

Discovery Process: Exfoliation from layered material
Obtained from 3D: mp-9921

Exfoliation energy: 55.4 meV/atom
Decomposition energy: 0.0 meV/atom

a: 3.65 Å
b: 5.19 Å

(c: 25.95 Å)

Spacegroup: Pmmn

Magnetic moment: 0.0 μB/unit cell

Bandgap: 1127.5 meV (indirect) (PBE)

VASP inputs

Bandstructure and Density of States

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