May 7

TiFeSi C14 Laves discriminator CIF - relaxed 2

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Version of · via Relax a crystal structure

TiFeSi C14 Laves discriminator CIF

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Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.814 Å4.815 Å7.699 Å
Angles α, β, γ: 90.00°90.01°120.00°
Volume: 154.56 Å³
Density: 6.26 g/cm³

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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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Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.814 Å4.815 Å7.699 Å
Angles α, β, γ: 90.00°90.01°120.00°
Volume: 154.56 Å³
Density: 6.26 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -99.7544 eV; energy change = -0.0308 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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50

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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DataData

Overview

TiFeSi C14 Laves discriminator CIF - relaxed 2

Overview

Structure

Attribution

Connections

Included in datasets

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Structure

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Included in datasets

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Data

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