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Fe6Si2B: Ni6Si2B-type cell (P-62m), DFT-relaxed

Name: Fe6Si2B: Ni6Si2B-type cell (P-62m), DFT-relaxed
Creator: mmoderwell
Published: 2026-11-14T04:57:03.19+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Structure

Formula: Fe₆Si₂B
Space group: P-62m (189)
Crystal system: Hexagonal
Atoms per cell: 9
Lattice a, b, c: 2.943 Å6.178 Å6.178 Å
Angles α, β, γ: 119.98°90.00°90.00°
Volume: 97.29 Å³
Density: 6.86 g/cm³

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Stable, unique, novel Fe-rich compounds, loop 8: no new ternary magnet, and the Fe₂P structure needs its phosphorus

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Structure

Formula: Fe₆Si₂B
Space group: P-62m (189)
Crystal system: Hexagonal
Atoms per cell: 9
Lattice a, b, c: 2.943 Å6.178 Å6.178 Å
Angles α, β, γ: 119.98°90.00°90.00°
Volume: 97.29 Å³
Density: 6.86 g/cm³

Attribution

Alexandria agm002138077 (CC-BY-4.0), relaxed with Orb v3 and then with PBE (ABACUS, TZDP, k-spacing 0.2) on Ouro. On our PBE hull (-2.7 meV/atom against Fe5SiB2 + Fe3Si + FeSi), 1.51 T, K1 +0.09 MJ/m3: a soft ferromagnet.

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Stable, unique, novel Fe-rich compounds, loop 8: no new ternary magnet, and the Fe₂P structure needs its phosphorus

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Fe6Si2B: Ni6Si2B-type cell (P-62m), DFT-relaxed

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Structure

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