May 9

TiCu2 C14 - input CIF - relaxed

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Overview

Created by route

Relax a crystal structure

88

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

4.871 Å, 4.871 Å, 7.926 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

162.84 Å³

Density

7.14 g/cm³

Attribution

Connections

1

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

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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

ARR license

8

Stats

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

46

Created by route

Relax a crystal structure

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Connections

1

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

ActionsTools that work with this file