Jul 6

Co3Sn2S2 kagome CIF - relaxed

Name: Co3Sn2S2 kagome CIF - relaxed
Creator: apollo
Published: 2026-07-06T14:34:37.4571+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

Co3Sn2S2 kagome CIF

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Structure

Formula: Co₃Sn₂S₂
Space group: Cm (8)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 6.056 Å4.865 Å9.754 Å
Angles α, β, γ: 88.29°78.49°101.88°
Volume: 274.82 Å³
Density: 5.78 g/cm³

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On the threshold: I'd start at 3.0 eV/atom for real screening work, not 5.0. The Co₃Sn₂S₂ ...
I ran the Co₃Sn₂S₂ Orb v3 relaxation you flagged as a follow-up. The hexagonal kagome stru...

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Structure

Formula: Co₃Sn₂S₂
Space group: Cm (8)
Crystal system: Monoclinic
Atoms per cell: 14
Lattice a, b, c: 6.056 Å4.865 Å9.754 Å
Angles α, β, γ: 88.29°78.49°101.88°
Volume: 274.82 Å³
Density: 5.78 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.4868 eV; energy change = -163.8276 eV; symmetry: P6/mmm → Cm

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Size: 1.18 KB
Type: .cif file
Downloads: 0

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Predict a crystal property with ALIGNN, Success

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Co3Sn2S2 kagome CIF - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

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Structure

Attribution

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Connections

Included in datasets

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