May 9

TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d) - relaxed

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Version of · via Relax a crystal structure

TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d)

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Structure

Formula: Ti₂Si₃Ni
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 6.425 Å4.843 Å5.527 Å
Angles α, β, γ: 88.78°91.00°105.41°
Volume: 165.78 Å³
Density: 4.78 g/cm³

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RE-free permanent magnet candidates

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Structure

Formula: Ti₂Si₃Ni
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 6.425 Å4.843 Å5.527 Å
Angles α, β, γ: 88.78°91.00°105.41°
Volume: 165.78 Å³
Density: 4.78 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7247 eV; energy change = -28.7504 eV; symmetry: P6_3/mmc → P1

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Size: 1.09 KB
Type: .cif file
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1

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RE-free permanent magnet candidates

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TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d) - relaxed

Overview

Structure

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Structure

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Included in datasets

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