Apr 27

MoS2 (P-6m2)

Name: MoS2 (P-6m2)
Creator: mmoderwell
Published: 2026-04-28T02:38:53.509094+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

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MoS2 (P-6m2) - 3x3x3 supercell - relaxed

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Supporting

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MoS2 (P-6m2) - 3x3x3 supercell.cif
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Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 3
Lattice a, b, c: 3.187 Å3.187 Å7.309 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 64.31 Å³
Density: 4.13 g/cm³

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Results

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MoS2 (P-6m2) - phonon dispersionImage
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Calculate phonon dispersion and band structure, Error
Calculate phonon dispersion and band structure, Error
Calculate phonon dispersion and band structure, Error

Structure

Formula: MoS₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 3
Lattice a, b, c: 3.187 Å3.187 Å7.309 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 64.31 Å³
Density: 4.13 g/cm³

Attribution

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MoS2 (best of 5 space groups, final: P-6m2 #187, optimized: 400 steps, cell relaxed, symmetry refined)

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Stats

Size: 958 B
Type: .cif file
Downloads: 0

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Calculate phonon dispersion and band structure, Error
Calculate phonon dispersion and band structure, Error
Calculate phonon dispersion and band structure, Error

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Overview

Supporting

Derived

Results

MoS2 (P-6m2)

Overview

Supporting

Structure

Attribution

Derived

Results

Actions

Structure

Attribution

Stats

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Data

Data