Sep 9

Fe (Im-3m) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

FIX-FE-BCC bcc Fe primitive control CIF

44

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 1
Lattice a, b, c: 2.453 Å2.453 Å2.453 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 11.37 Å³
Density: 8.16 g/cm³

Attribution

Connections

4

Included in datasets

Relax-to-anisotropy conformance results (bcc Fe + L1_0 FePt fixtures)

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Magnetic anisotropy energy, Error
Magnetic moments, Success

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 1
Lattice a, b, c: 2.453 Å2.453 Å2.453 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 11.37 Å³
Density: 8.16 g/cm³

Properties

Magnetic moment

2.24 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

2.29 TABACUS DFT
Magnetic moments

Attribution

ARR license

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3409.2829 eV; energy change = -0.0096 eV

4

Stats

Size: 710 B
Type: .cif file
Downloads: 2

Properties

Magnetic moment

2.24 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

2.29 TABACUS DFT
Magnetic moments

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50

Connections

4

Included in datasets

Relax-to-anisotropy conformance results (bcc Fe + L1_0 FePt fixtures)

Linked from

Completed assets

Establish a trustworthy relax-to-anisotropy contract

Actions

Magnetic anisotropy energy, Error
Magnetic moments, Success

DataData

DataData

Overview

Fe (Im-3m) - DFT relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

Completed assets

Actions

Structure

Properties

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Magnetic moment

Saturation magnetization

Connections

Included in datasets

Linked from

Completed assets

Actions

Data

Data