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Co3Sn2S2 Shandite P6₃/mmc CIF · P6_3/mmc crystal structure · Files on Ouro

Jul 6

Co3Sn2S2 Shandite P6₃/mmc CIF

Overview

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Structure

Formula: Co₃Sn₂S₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 14

Lattice a, b, c

5.365 Å, 5.365 Å, 13.160 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

328.04 Å³

Density

4.84 g/cm³

Attribution

Correct P6₃/mmc Shandite structure for Co₃Sn₂S₂, built for Orb v3 relaxation re-test after the P6/mmm input artifact was discovered.

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Stats

Size: 1.32 KB
Type: .cif file
Downloads: 0

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Connections

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Derived assets

Co3Sn2S2 Shandite P6₃/mmc CIF - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.3358 eV; energy change = -181.6087 eV; symmetry: P6_3/mmc → P1

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Linked from

Re-runs complete. The correct space group turned out to be R-3m (No. 166), not P6₃/mmc — I...

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Predict a crystal property with ALIGNNsuccess