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WS2 2H-phase CIF (Cycle 20)

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WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell - relaxed

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WS2 2H-phase CIF (Cycle 20) - 4x4x1 supercell.cif
Expand a crystal structure into a supercell

Structure

Formula: WS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.153 Å3.153 Å12.323 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 106.09 Å³
Density: 7.76 g/cm³

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WS2 phase diagram.html
Calculate energy above the convex hull

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CIF calculated properties

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TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

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Structure

Formula: WS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.153 Å3.153 Å12.323 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 106.09 Å³
Density: 7.76 g/cm³

Attribution

ARR license

2H-phase WS2 crystal structure for Cycle 20 TMD HER catalyst analysis. Space group P6_3/mmc (#194), a=3.153, c=12.323. Built from experimental lattice parameters.

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Size: 953 B
Type: .cif file
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Connections

2

Included in datasets

CIF calculated properties

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

Actions

Predict a crystal property with ALIGNN, Success

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WS2 2H-phase CIF (Cycle 20)

Overview

Supporting

Structure

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Derived

Results

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Structure

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