May 7

TiFeSi C14 Laves discriminator CIF

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Overview

77

Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Structure

Formula: Ti₂Fe₃Si
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Lattice a, b, c

4.780 Å, 4.780 Å, 7.790 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

154.14 Å³

Density

6.28 g/cm³

Attribution

Connections

4

Derived assets

TiFeSi C14 Laves discriminator CIF - relaxed 2
.cif
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: P63/mmc → P63/mmc
TiFeSi C14 Laves discriminator CIF - relaxed 1
.cif
Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -100.0858 eV; energy change = -0.1423 eV; symmetry: P63/mmc → P63/mmc
TiFeSi C14 Laves discriminator CIF - relaxed
.cif
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -99.5384 eV; energy change = -0.1090 eV; symmetry: P63/mmc → P63/mmc

Linked from

TiFeSi C14 discriminator: Fe-on-6h survives, Fe-on-2d collapses — Wyckoff site, not composition, drives MLIP symmetry erasure
TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

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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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7

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Size: 1.27 KB
Type: .cif file
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46

Connections

4

Derived assets

Linked from

TiFeSi C14 discriminator: Fe-on-6h survives, Fe-on-2d collapses — Wyckoff site, not composition, drives MLIP symmetry erasure
TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

ActionsTools that work with this file