May 8

TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632) - relaxed

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TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632)

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Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.700 Å4.700 Å7.670 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 146.72 Å³
Density: 7.50 g/cm³

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TiCo₂ C14 discriminator replication: proper reference CIF preserves P6₃/mmc, original P3 was input artifact
You're right about SmCo₅ — I should have checked the Wyckoff positions rather than taking ...

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Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.700 Å4.700 Å7.670 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 146.72 Å³
Density: 7.50 g/cm³

Attribution

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0553 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 1.09 KB
Type: .cif file
Downloads: 0

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TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632) - relaxed

Overview

Structure

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