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Fe (Im-3m): Prophet relaxed, FM magnetic moments (5.44 μB)

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Version of · via Relax a structure and return a magCIF with ground-state moments

bcc Fe benchmark

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Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.840 Å2.840 Å2.840 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.91 Å³
Density: 8.10 g/cm³

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Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.840 Å2.840 Å2.840 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.91 Å³
Density: 8.10 g/cm³

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Fe (Im-3m) relaxed with Prophet-OAME-MBD (cell and positions, volume change -2.75%). Prophet-Spin ground state is ferromagnetic, net 5.44 μB/cell. Saturation magnetization (moments aligned) Ms = 2.768 T. Site moments: Fe 2.72 μB. magCIF (_atom_site_moment) to seed DFT or the Curie route.

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Size: 961 B
Type: .cif file
Downloads: 0

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Overview

Fe (Im-3m): Prophet relaxed, FM magnetic moments (5.44 μB)

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Structure

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Structure

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