May 9

TiCrSi C14 Laves reference CIF (a=4.73) - relaxed

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Version of · via Relax a crystal structure

TiCrSi C14 Laves reference CIF (a=4.73)

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Structure

Formula: Ti₂CrSi₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 18
Lattice a, b, c: 6.948 Å5.981 Å7.508 Å
Angles α, β, γ: 88.33°94.77°120.11°
Volume: 268.98 Å³
Density: 3.90 g/cm³

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2

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RE-free permanent magnet candidates

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Cr on the 2d site collapses. TiCrSi C14 (proper 12-atom reference CIF, P6₃/mmc, a=4.73 Å, ...

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Structure

Formula: Ti₂CrSi₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 18
Lattice a, b, c: 6.948 Å5.981 Å7.508 Å
Angles α, β, γ: 88.33°94.77°120.11°
Volume: 268.98 Å³
Density: 3.90 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1

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Size: 1.34 KB
Type: .cif file
Downloads: 0

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50

Connections

2

Included in datasets

RE-free permanent magnet candidates

Linked from

Cr on the 2d site collapses. TiCrSi C14 (proper 12-atom reference CIF, P6₃/mmc, a=4.73 Å, ...

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Overview

TiCrSi C14 Laves reference CIF (a=4.73) - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

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Structure

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