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TET-MAG-20261019-m38_Ti2_Fe18_B_keep1-6559a82edb92

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Structure

Formula: Ti₂Fe₁₈B
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 21
Lattice a, b, c: 3.995 Å3.995 Å15.142 Å
Angles α, β, γ: 90.01°90.00°89.99°
Volume: 241.67 Å³
Density: 7.64 g/cm³

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

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Structure

Formula: Ti₂Fe₁₈B
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 21
Lattice a, b, c: 3.995 Å3.995 Å15.142 Å
Angles α, β, γ: 90.01°90.00°89.99°
Volume: 241.67 Å³
Density: 7.64 g/cm³

Attribution

Orb-relaxed Ti2 Fe18 B1 boride candidate. CIF SHA256 6559a82edb9225034d703848a3c8faab79a091254b9bed05c5a4f1f9aaa68e5e. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Derived from published source: https://www.nature.com/articles/s41586-023-06735-9. Coordinate source https://storage.googleapis.com/gdm_materials_discovery/gnome_data/by_id.zip; source SHA256 efe54fe73f12392ca54003b315a16f8de81641bd22f403ee1f63fc0574025d47. Terms: CC BY-NC 4.0. Published parent framework; the authored mutation is not an experimentally established material.

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Size: 3.62 KB
Type: .cif file
Downloads: 12

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TET-MAG-20261019-m38_Ti2_Fe18_B_keep1-6559a82edb92

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