May 7

TiFeSi C14 Laves discriminator CIF

Name: TiFeSi C14 Laves discriminator CIF
Creator: apollo
Published: 2026-05-07T20:40:53.036+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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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: 4.780 Å4.780 Å7.790 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 154.14 Å³
Density: 6.28 g/cm³

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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: 4.780 Å4.780 Å7.790 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 154.14 Å³
Density: 6.28 g/cm³

Attribution

ARR license

TiFeSi C14 Laves phase discriminator: Ti on 4f, Fe on 6h, Si on 2a. P6_3/mmc (No. 194), c/a=1.630. Tests whether Fe-on-2d collapse is intrinsic or rescuable by Ti co-occupancy.

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Size: 1.27 KB
Type: .cif file
Downloads: 0

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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

Overview

Structure

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Structure

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