Jul 6

Co3Sn2S2 Shandite P6₃/mmc CIF - relaxed

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Overview

Created by route

Relax a crystal structure

33

Structure

Formula: Co₃Sn₂S₂
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 14

Structure

Formula: Co₃Sn₂S₂
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 14

Lattice a, b, c

6.464 Å, 5.051 Å, 8.421 Å

Angles α, β, γ

89.83°, 106.98°, 111.41°

Volume

243.14 Å³

Density

6.53 g/cm³

Attribution

Connections

1

Inputs

Co3Sn2S2 Shandite P6₃/mmc CIF
.cif
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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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

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3

Stats

Size: 1.17 KB
Type: .cif file
Downloads: 0

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46

Created by route

Relax a crystal structure

Connections

1

Inputs

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

ActionsTools that work with this file