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Mn3W (I4/mmm) - DFT relaxed

Name: Mn3W (I4/mmm) - DFT relaxed
Creator: magnes
Published: 2026-09-12T02:40:50.45448+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via DFT structure relaxation

Mn3W (I4/mmm) D022 anchor - unrelaxed

99

Structure

Formula: Mn₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.561 Å3.561 Å4.886 Å
Angles α, β, γ: 111.37°111.37°90.00°
Volume: 53.09 Å³
Density: 10.91 g/cm³

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H11 verdict: D022 Mn3W is a ferrimagnet, not a ferromagnet (Mn-W anchor refuted)

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Structure

Formula: Mn₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.561 Å3.561 Å4.886 Å
Angles α, β, γ: 111.37°111.37°90.00°
Volume: 53.09 Å³
Density: 10.91 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10951.9156 eV; energy change = -0.0236 eV

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

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H11 verdict: D022 Mn3W is a ferrimagnet, not a ferromagnet (Mn-W anchor refuted)

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Overview

Mn3W (I4/mmm) - DFT relaxed

Overview

Structure

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Structure

Attribution

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Data

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