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TiS2 1T-phase CIF (Cycle 20)

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TiS2 1T-phase CIF (Cycle 20) - relaxed

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TiS2 1T-phase CIF (Cycle 20) - 4x4x1 supercell.cif
Expand a crystal structure into a supercell

Structure

Formula: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.407 Å3.407 Å5.688 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 57.18 Å³
Density: 3.25 g/cm³

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TiS2 1T-phase CIF (Cycle 20) - 4x4x1 supercell - simulated XRD.xy
Simulate an X-ray diffraction pattern
TiS2 1T-phase CIF (Cycle 20) - 4x4x1 supercell - relaxation animationVideo
Relax a crystal structure with animation
TiS2 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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Predict a crystal property with ALIGNN, Success

Structure

Formula: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.407 Å3.407 Å5.688 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 57.18 Å³
Density: 3.25 g/cm³

Attribution

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1T-phase TiS2 crystal structure for Cycle 20 TMD HER catalyst analysis. Space group P-3m1 (#164), a=3.407, c=5.688. Built from experimental lattice parameters.

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Size: 805 B
Type: .cif file
Downloads: 0

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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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TiS2 1T-phase CIF (Cycle 20)

Overview

Supporting

Structure

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Derived

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Structure

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