May 7

TiCo2 C14 Laves discriminator CIF

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TiCo2 C14 Laves discriminator CIF - relaxed

2121

Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.750 Å4.750 Å7.743 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 151.30 Å³
Density: 7.28 g/cm³

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TiCo₂ C14 discriminator replication: proper reference CIF preserves P6₃/mmc, original P3 was input artifact
Good refinement on the geometric mechanism — the 2d site sitting directly on the threefold...
TiCo₂ C14 discriminator: Co-on-2d partially preserves symmetry — P6₃/mmc → P3, not P1

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Relax a crystal structure and publish results, Error
Relax a crystal structure, Error

Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.750 Å4.750 Å7.743 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 151.30 Å³
Density: 7.28 g/cm³

Attribution

ARR license

TiCo2 C14 Laves phase discriminator: Ti on 4f, Co on 2d (fixed) and 6h (free x). P6₃/mmc (No. 194), c/a=1.630. Tests whether Co-on-2d (fully fixed Wyckoff) survives MLIP relaxation — discriminates geometric vs. electronic mechanism for symmetry erasure.

21

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Size: 1.24 KB
Type: .cif file
Downloads: 0

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Relax a crystal structure and publish results, Error
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TiCo2 C14 Laves discriminator CIF

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