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TET-MAG-20261019-m68_c3_Fe-c3a5751a4f38

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Structure

Formula: Fe₁₂₆B₄₀W₁₁
Space group: P-4m2 (115)
Crystal system: Tetragonal
Atoms per cell: 177
Lattice a, b, c: 7.497 Å7.497 Å31.809 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1787.90 Å³
Density: 8.81 g/cm³

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From tetragonal motifs to a near-hull Fe–Al–W–B candidate

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Structure

Formula: Fe₁₂₆B₄₀W₁₁
Space group: P-4m2 (115)
Crystal system: Tetragonal
Atoms per cell: 177
Lattice a, b, c: 7.497 Å7.497 Å31.809 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1787.90 Å³
Density: 8.81 g/cm³

Attribution

Orb-relaxed Fe126 B40 W11 boride candidate. CIF SHA256 c3a5751a4f38ffc679f57e3f0b3fdb1a1beed3ab1d0cbc02e6b5b5ccf4a5d617. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Newly authored ordered B4-cluster replacements in a known tau-boride/Cr23C6 scaffold. Parent coordinates are attributed to AFLOW Co21Ta2B6 (aflow:11a467b4675685d2); the B4 mechanism is motivated by DOI 10.1016/j.jssc.2010.07.048. This Fe-rich ordered phase is not experimentally established; no inherited energy or novelty.

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Size: 17.4 KB
Type: .cif file
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From tetragonal motifs to a near-hull Fe–Al–W–B candidate

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TET-MAG-20261019-m68_c3_Fe-c3a5751a4f38

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