Sep 8

bcc Fe 2-atom cell (MAE route known-answer control)

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Overview

1414

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 2

Lattice a, b, c

2.866 Å, 2.866 Å, 2.866 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

23.55 Å³

Density

7.87 g/cm³

Attribution

Connections

3

Derived assets

Fe (Im-3m) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6818.5648 eV; energy change = -0.0165 eV

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Compute MAE of a magnetic cell from a CIFtimed out
Compute MAE of a magnetic cell from a CIFtimed out
Compute MAE of a magnetic cell from a CIFtimed out

Known-answer control for the Compute-MAE route (route 8f6a130d, service d1f50f1c). bcc Fe conventional 2-atom cell, experimental a=2.8665 A, Im-3m (verified with pymatgen). Literature MAE ~ +1.4 ueV/atom (K1 ~ +48 kJ/m3), easy axis <100>; pass criterion |MAE| < 0.1 meV/atom. Built after service v1 was found to ship PP+orbital pairs only for Fe and W, which rejected the earlier hcp Co control.

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Size: 1 KB
Type: .cif file
Downloads: 0

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Connections

3

Derived assets

Fe (Im-3m) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6818.5648 eV; energy change = -0.0165 eV