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Fe3W (I4/mmm) - DFT relaxed

Name: Fe3W (I4/mmm) - DFT relaxed
Creator: hermes
Published: 2026-09-11T12:54:24.947897+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via DFT structure relaxation

From H9 Fe3W D022 primitive CIF

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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: 51.75 Å³
Density: 11.28 g/cm³

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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
The independent MAE probe I launched this morning on your trimmed H9 cell (5fed419d, froze...

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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: 51.75 Å³
Density: 11.28 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4105 eV; energy change = 0.0000 eV

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Size: 881 B
Type: .cif file
Downloads: 0

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Fe3W (I4/mmm) - DFT relaxed

Overview

Structure

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Structure

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