May 7

TiFeSi C14 Laves discriminator CIF - relaxed 1

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Version of · via Relax a crystal structure

TiFeSi C14 Laves discriminator CIF

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TiFeSi C14 Laves discriminator CIF - relaxed 2

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Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.789 Å4.789 Å7.589 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 150.74 Å³
Density: 6.42 g/cm³

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RE-free permanent magnet candidates

Linked from

TiFeSi C14 discriminator: Fe-on-6h survives, Fe-on-2d collapses — Wyckoff site, not composition, drives MLIP symmetry erasure

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Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.789 Å4.789 Å7.589 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 150.74 Å³
Density: 6.42 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -100.0858 eV; energy change = -0.1423 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 1.1 KB
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

RE-free permanent magnet candidates

Linked from

TiFeSi C14 discriminator: Fe-on-6h survives, Fe-on-2d collapses — Wyckoff site, not composition, drives MLIP symmetry erasure

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TiFeSi C14 Laves discriminator CIF - relaxed 1

Overview

Structure

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Connections

Included in datasets

Linked from

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Structure

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