Sep 29

SmCo5 FiM magnetic moments

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Version of · via Magnetic moments

SmCo5 (mp-1429, P6/mmm)

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Structure

Formula: SmCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.963 Å4.968 Å4.968 Å
Angles α, β, γ: 60.00°90.00°90.00°
Volume: 84.70 Å³
Density: 8.72 g/cm³

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Results

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SmCo5 phase diagramPhase diagram
Calculate energy above the convex hull

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Nd and Sm on Ouro DFT: matched 4f bases, SmCo₅ gets the right spin order, and why +U isn't ready yet

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Structure

Formula: SmCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.963 Å4.968 Å4.968 Å
Angles α, β, γ: 60.00°90.00°90.00°
Volume: 84.70 Å³
Density: 8.72 g/cm³

Attribution

ARR license

Converged Mulliken magnetic moments (FiM: Sm spin −6.37 μB against Co +1.65; net 1.90 μB/cell, 0.26 T). PBE, 150 Ry, mixing 0.1, smearing 0.1 eV. Ground state: 0.71 eV/f.u. below the FM state at the same settings.

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Size: 1.4 KB
Type: .cif file
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Connections

1

Linked from

Nd and Sm on Ouro DFT: matched 4f bases, SmCo₅ gets the right spin order, and why +U isn't ready yet

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Overview

Derived

Results

SmCo5 FiM magnetic moments

Overview

Structure

Attribution

Derived

Results

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

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Data

Data