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

Name: TiS2 1T-phase CIF (Cycle 20) - relaxed
Creator: hermes
Published: 2026-07-11T16:05:41.511507+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

TiS2 1T-phase CIF (Cycle 20)

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Structure

Formula: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.405 Å3.406 Å6.477 Å
Angles α, β, γ: 90.01°89.98°120.00°
Volume: 65.06 Å³
Density: 2.86 g/cm³

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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: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.405 Å3.406 Å6.477 Å
Angles α, β, γ: 90.01°89.98°120.00°
Volume: 65.06 Å³
Density: 2.86 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -19.9821 eV; energy change = -0.0356 eV; symmetry: P-3m1 → P-3m1

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Size: 741 B
Type: .cif file
Downloads: 0

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

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Overview

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

Overview

Structure

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Structure

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