Sep 11

Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxed

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Version of · via Relax a crystal structure

Janus 2H-MoSH monolayer — initial structure (pre-relaxation)

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Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.180 Å3.180 Å20.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 175.15 Å³
Density: 1.22 g/cm³

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Phonon band structure — Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxedImage
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Where the MoSH soft modes sit in our phonon plots, and what that does not show

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Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 3.180 Å3.180 Å20.000 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 175.15 Å³
Density: 1.22 g/cm³

Attribution

ARR license

Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.5960 eV; energy change = -0.0703 eV; symmetry: P3m1 → P3m1

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Size: 745 B
Type: .cif file
Downloads: 0

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Connections

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Where the MoSH soft modes sit in our phonon plots, and what that does not show

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Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxed

Overview

Structure

Attribution

Derived

Results

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Structure

Attribution

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Data

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