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WSe2 2H-phase CIF (Cycle 20) - relaxed · P6_3/mmc crystal structure · Files on Ouro

Jul 11

WSe2 2H-phase CIF (Cycle 20) - relaxed

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Created by route

Relax a crystal structure

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Structure

Formula: WSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6

Structure

Formula: WSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6

Lattice a, b, c

3.324 Å, 3.323 Å, 14.461 Å

Angles α, β, γ

90.00°, 90.00°, 119.99°

Volume

138.36 Å³

Density

8.20 g/cm³

Attribution

Connections

2

Inputs

WSe2 2H-phase CIF (Cycle 20).cif

Linked from

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

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -43.2413 eV; energy change = -0.1668 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 862 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

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2

Inputs

WSe2 2H-phase CIF (Cycle 20).cif

Linked from

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

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Overview

WSe2 2H-phase CIF (Cycle 20) - relaxed

Overview

Structure

Structure

Attribution

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Data

Data