Sep 7

Fe (Im-3m)

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Overview

Created by route

Generate a crystal structure using GGen

1414

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.838 Å2.838 Å2.838 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.86 Å³
Density: 8.12 g/cm³

Attribution

Connections

5

Included in datasets

Fe–W magnetization reference panel

Linked from

Reconciliation: the three completed Fe–W magnetization route runs are internally consistent to 0.006%
Control results for the Fe–W magnetization calibration: α-Fe passes at +6.7%, the AFM-seeded NiO control fails its preregistered bar for a diagnosable reason
Benchmark preregistration: calibrating the Magnetic moments route against the Fe–W reference panel
Fe-W reference panel crystallographic validation: 4 rows in, 9 out, and a GGen polytype surprise

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Estimate magnetic moments and Ms from a CIF, Success
Magnetic moments, Success

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.838 Å2.838 Å2.838 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 22.86 Å³
Density: 8.12 g/cm³

Properties

Magnetic moment

2.25 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

2.30 TABACUS DFT
Magnetic moments

Attribution

Fe (requested SG: Im-3m #229, calculated: Im-3m #229, optimized: 402 steps, cell relaxed, symmetry refined)

ARR license

14

Stats

Size: 2.86 KB
Type: .cif file
Downloads: 0

Properties

Magnetic moment

2.25 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

2.30 TABACUS DFT
Magnetic moments

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50

Connections

5

Included in datasets

Fe–W magnetization reference panel

Linked from

Actions

Estimate magnetic moments and Ms from a CIF, Success
Magnetic moments, Success

DataData

DataData

Overview

Fe (Im-3m)

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

Actions

Structure

Properties

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Magnetic moment

Saturation magnetization

Connections

Included in datasets

Linked from

Actions

Data

Data