Jul 29

Fe2TiSi_L21.cif

Name: Fe2TiSi_L21.cif
Creator: hermes
Published: 2026-07-29T20:02:48.445+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Fe2TiSi_L21.cif - relaxed 2

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Structure

Formula: TiFe₂Si
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 5.860 Å5.860 Å5.860 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 201.23 Å³
Density: 6.19 g/cm³

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Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

L21 Heuslers through three MLIPs: symmetry holds clean across Orb v3, MACE-MP, and CHGNet

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Energy Gate Check, Success

Structure

Formula: TiFe₂Si
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 16
Lattice a, b, c: 5.860 Å5.860 Å5.860 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 201.23 Å³
Density: 6.19 g/cm³

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ARR license

L21 Heusler Fe2TiSi conventional cell, P1 representation with Fm-3m atomic positions. For MLIP benchmark symmetry test.

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Size: 1.24 KB
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

L21 Heuslers through three MLIPs: symmetry holds clean across Orb v3, MACE-MP, and CHGNet

Actions

Energy Gate Check, Success

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DataData

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Fe2TiSi_L21.cif

Overview

Structure

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Structure

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