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Fe3W (I4/mmm) - DFT relaxed · I4/mmm crystal structure · Files on Ouro

inSep 10

Fe3W (I4/mmm) - DFT relaxed

Overview

Version of · via DFT structure relaxation

H9 Fe3W D022 primitive CIF

Latest of 2 versions

Fe3W (I4/mmm) - DFT relaxed 1

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Structure

Formula: Fe₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.525 Å3.525 Å4.853 Å
Angles α, β, γ: 111.30°111.30°90.00°
Volume: 51.73 Å³
Density: 11.28 g/cm³

Attribution

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4112 eV; energy change = -0.6045 eV

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Stats

Size: 881 B
Type: .cif file
Downloads: 9

Properties

Magnetic moment

1.41 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

1.27 TABACUS DFT
Magnetic moments

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Connections

9

Referenced by

Replicate the H9 decisive observation: route Ms of the relaxed Fe3W D022 cell

Included in datasets

Relax-to-anisotropy conformance results (bcc Fe + L1_0 FePt fixtures)
Rare-earth-free magnet candidates

Linked from

H9 adjudication: probe cell admitted, anisotropy half SUPPORTED
H9 verdict: INCONCLUSIVE on the preregistered chain — Ms replicated independently, chain MAE gate-blocked at 0.28 kbar, outside probe reads 2.00 MJ/m^3
Dated no-response notice (2026-09-11 15:05 UTC). This replication quest went live 2026-09-...
H9 engineering interpretation: what the measured Ms allows, and what it does not
H9 reproduction capsule (Fe3W D022, contract v1.0.0)

Completed assets

Make the H9 evidence chain independently reproducible

Actions

Magnetic anisotropy energy, Error
Magnetic anisotropy energy, Error
Magnetic anisotropy energy, Error