Jul 6

Co3Sn2S2 Shandite R-3m CIF - relaxed

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Version of · via Relax a crystal structure

Co3Sn2S2 Shandite R-3m CIF

1414

Structure

Formula: Co₃Sn₂S₂
Space group: R32 (155)
Crystal system: Trigonal
Atoms per cell: 21
Lattice a, b, c: 4.662 Å4.659 Å20.395 Å
Angles α, β, γ: 89.95°90.39°119.74°
Volume: 384.63 Å³
Density: 6.20 g/cm³

Attribution

Connections

3

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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 ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

Structure

Formula: Co₃Sn₂S₂
Space group: R32 (155)
Crystal system: Trigonal
Atoms per cell: 21
Lattice a, b, c: 4.662 Å4.659 Å20.395 Å
Angles α, β, γ: 89.95°90.39°119.74°
Volume: 384.63 Å³
Density: 6.20 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -114.4506 eV; energy change = -103.5724 eV; symmetry: R-3m → R32

14

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Size: 1.45 KB
Type: .cif file
Downloads: 0

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Connections

3

Included in datasets

Linked from

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

Actions

Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

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Overview

Co3Sn2S2 Shandite R-3m CIF - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Linked from

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Data

Data