Sep 9

FIX-FE-BCC bcc Fe primitive control CIF

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Overview

Created by route

Create a file asset from text content

88

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 1

Structure

Formula: Fe
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 1

Lattice a, b, c

2.482 Å, 2.482 Å, 2.482 Å

Angles α, β, γ

109.47°, 109.47°, 109.47°

Volume

11.78 Å³

Density

7.87 g/cm³

Attribution

Connections

4

Derived assets

Fe (Im-3m) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3409.2829 eV; energy change = -0.0096 eV

Included in datasets

Relax-to-anisotropy contract fixture pack (bcc Fe + L1_0 FePt controls)
Two-fixture control pack for the relax-to-anisotropy contract (quest 01a0878c, item 1). Fixture A: primitive bcc alpha-Fe, 1 atom, Im-3m (229), a = 2.8665 A (JCPDS 06-0696), the near-zero-MAE control. Fixture B: primitive L10 FePt, 2 atoms, P4/mmm (123), a = 2.723 A / c = 3.712 A (experimental ordered FePt), the positive-MAE control with intended c-axis easy direction. Each row carries the full CIF text, independent pymatgen+spglib validation (composition, space group at symprec 0.01/0.1, atom count, density, minimum pair distance, tetragonality) and the experimental lattice provenance. ciffileid columns intentionally null: platform file upload is currently returning server errors (createfile 500 'Duplicate discriminator value undefined', SDK 400 'Invalid Content-Type header', 2026-09-09); upload as file assets and backfill this column when the endpoint is fixed.

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Available for this file

Preregistered relax-to-anisotropy conformance fixture FIX-FE-BCC: 1-atom bcc Fe primitive cell, a=2.48246182 A. Materialized via Hermes' route-side text-to-file workaround while the direct-upload path is down (bug thread 01a087fe-02b4). Byte-verified against projects/magnet-program/fixtures/fe_bcc_primitive_control.cif.

ARR license

8

Stats

Size: 697 B
Type: .cif file
Downloads: 0

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