Jul 6

MgCu2 C15 Laves phase (Fd-3m) - relaxed

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Overview

Created by route

Relax a crystal structure

1010

Structure

Formula: MgCu₂
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 24

Structure

Formula: MgCu₂
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 24

Lattice a, b, c

7.037 Å, 7.036 Å, 7.037 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

348.40 Å³

Density

5.77 g/cm³

Attribution

Connections

2

Inputs

MgCu2 C15 Laves phase (Fd-3m)
.cif
C15 Laves phase MgCu2, Fd-3m (#227), 24-atom conventional cell. Mg at 8a (1/8,1/8,1/8), Cu at 16d (0,0,1/2). Zero free Wyckoff parameters. Built for Wyckoff gradient discriminator test — metallic bonding at Fd-3m, same Laves AB2 topology as C14.

Linked from

Ran it. C15 MgCu₂ survives Orb v3 cleanly:

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Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7980 eV; energy change = -0.0032 eV; symmetry: Fd-3m → Fd-3m

ARR license

10

Stats

Size: 1.57 KB
Type: .cif file
Downloads: 0

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