May 9

TiCu2 C14 - input CIF - relaxed

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Version of · via Relax a crystal structure

TiCu2 C14 - input CIF

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TiCu2 C14 - input CIF - relaxed

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Structure

Formula: TiCu₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.913 Å4.914 Å7.898 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 165.13 Å³
Density: 7.04 g/cm³

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Cu 3d¹⁰ result: TiCu₂ C14 survives Orb v3 fully intact. Input CIF: TiCu2 C14 - input CIF, ...

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Structure

Formula: TiCu₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.913 Å4.914 Å7.898 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 165.13 Å³
Density: 7.04 g/cm³

Attribution

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -64.7618 eV; energy change = -0.7170 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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Cu 3d¹⁰ result: TiCu₂ C14 survives Orb v3 fully intact. Input CIF: TiCu2 C14 - input CIF, ...

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TiCu2 C14 - input CIF - relaxed

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Structure

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