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Version of · via Relax a crystal structure

TiCu2 C14 - input CIF

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May 9

TiCu2 C14 - input CIF - relaxed

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TiCu2 C14 - input CIF - relaxed · P6_3/mmc crystal structure · Files on Ouro

Overview

Version of · via Relax a crystal structure

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: 4.871 Å4.871 Å7.926 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 162.84 Å³
Density: 7.14 g/cm³

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Structure

Formula: TiCu₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12
Lattice a, b, c: 4.871 Å4.871 Å7.926 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 162.84 Å³
Density: 7.14 g/cm³

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Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -65.7600 eV; energy change = -0.5076 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 1.08 KB
Type: .cif file
Downloads: 0

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Overview

TiCu2 C14 - input CIF - relaxed

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Structure

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Structure

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