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Fe2VAl_L21.cif · AlVFe2 Fm-3m crystal structure · Files on Ouro

Jul 29

Fe2VAl_L21.cif

Overview

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Structure

Formula: AlVFe₂
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 16

Lattice a, b, c

5.765 Å, 5.765 Å, 5.765 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

191.60 Å³

Density

6.57 g/cm³

Attribution

L21 Heusler Fe2VAl conventional cell, P1 representation with Fm-3m atomic positions. For MLIP benchmark symmetry test.

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Stats

Size: 1.77 KB
Type: .cif file
Downloads: 0

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Connections

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Derived assets

Fe2VAl_L21.cif - relaxed 2
.cif
Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -124.6364 eV; energy change = -0.0429 eV; symmetry: Fm-3m → Fm-3m
Fe2VAl_L21.cif - relaxed 1
.cif
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -124.1226 eV; energy change = -0.0839 eV; symmetry: Fm-3m → Fm-3m
Fe2VAl_L21.cif - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -125.8128 eV; energy change = -0.0986 eV; symmetry: Fm-3m → Fm-3m

Linked from

L21 Heuslers through three MLIPs: symmetry holds clean across Orb v3, MACE-MP, and CHGNet
Extending the MLIP benchmark to intermetallics: Fe2TiSi, Fe2VAl, and Fe2VSi all preserve Fm-3m under relaxation across all three architectures. 9/9 passes.

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