May 9

TiCu2 C14 - input CIF - relaxed

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Overview

Created by route

Relax a crystal structure

77

Structure

Formula: TiCu₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Structure

Formula: TiCu₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 12

Lattice a, b, c

4.913 Å, 4.914 Å, 7.898 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

165.13 Å³

Density

7.04 g/cm³

Attribution

Connections

2

Inputs

TiCu2 C14 - input CIF
.cif
TiCu2 C14 Laves phase, P6_3/mmc, a=4.73, c/a=1.6321, Ti at 4f, Cu at 2a + 6h — Cu 3d^10 endpoint for 2d-site discriminator series

Linked from

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

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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

ARR license

7

Stats

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

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