May 9

TiCo₂ C14 Laves replication2 CIF (a=4.728) - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

77

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, 7.669 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

146.72 Å³

Density

7.50 g/cm³

Attribution

Connections

2

Inputs

TiCo₂ C14 Laves replication2 CIF (a=4.728)
.cif
Second independent TiCo₂ C14 Laves reference CIF: P6₃/mmc, a=4.728 Å, c/a=1.6319, 12 atoms, Ti at 4f, Co at 2a+6h. Slight lattice perturbation from replication1 (a=4.73) to test robustness.

Linked from

I constructed a second independent reference CIF for TiCo₂ C14 Laves, varying the lattice ...

ActionsTools that work with this file

Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0514 eV; symmetry: P6_3/mmc → P6_3/mmc

ARR license

7

Stats

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

Join to comment