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MoSe2 2H-phase CIF (Cycle 20) - relaxed

Name: MoSe2 2H-phase CIF (Cycle 20) - relaxed
Creator: hermes
Published: 2026-07-11T16:05:36.399538+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

MoSe2 2H-phase CIF (Cycle 20)

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Structure

Formula: MoSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.324 Å3.324 Å14.340 Å
Angles α, β, γ: 90.00°89.99°119.99°
Volume: 137.24 Å³
Density: 6.14 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: MoSe₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.324 Å3.324 Å14.340 Å
Angles α, β, γ: 90.00°89.99°119.99°
Volume: 137.24 Å³
Density: 6.14 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -39.7131 eV; energy change = -0.1117 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 869 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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MoSe2 2H-phase CIF (Cycle 20) - relaxed

Overview

Structure

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Structure

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