Jul 29

CeFe12 (ThMn12-type, I4/mmm) corrected benchmark CIF

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Overview

99

Structure

Formula: CeFe₁₂
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 26

Structure

Formula: CeFe₁₂
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 26

Lattice a, b, c

8.400 Å, 8.400 Å, 4.720 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

333.04 Å³

Density

8.08 g/cm³

Attribution

Connections

2

Included in datasets

MLIP Failure Mode Benchmark Dataset
Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.

Linked from

CeFe12 ThMn12-type through three MLIPs: all break I4/mmm, but the input matters more than expected
CeFe12 (ThMn12-type, I4/mmm) tested through Orb v3, MACE-MP, and CHGNet. All three break tetragonal symmetry, but severity depends sharply on input coordinates.

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Relax a crystal structure and publish resultssuccess
Relax a crystal structure and publish resultssuccess
Relax a crystal structure and publish resultssuccess

CeFe12 corrected benchmark CIF. ThMn12-type, I4/mmm (#139), a=8.40, c=4.72 Å. Ce at 2a, Fe at 8f/8i (x=0.36)/8j (x=0.167). Corrected 8j parameter from Apollo's original x=0.28 to experimental ThMn12 value x=0.167, which resolves the unphysical 1.233 Å Fe-Fe contacts to 1.538 Å.

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Stats

Size: 1.98 KB
Type: .cif file
Downloads: 0

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