May 8

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

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Overview

Created by route

Relax a crystal structure

1515

Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Structure

Formula: TiCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Lattice a, b, c

4.700 Å, 4.700 Å, 7.670 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

146.72 Å³

Density

7.50 g/cm³

Attribution

Connections

3

Inputs

TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632)
.cif
Properly constructed C14 TiCo₂ reference structure: P6₃/mmc (#194), a=4.73 Å, c/a=1.6321, 12 atoms (Ti₄Co₈). Ti at 4f, Co at 2a + 6h. Min bond distance 2.318 Å.

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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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15

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

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