May 6

MgCu2 C15 Laves phase (Fd-3m, ICSD prototype) - relaxed

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Relax a crystal structure

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Structure

Formula: Mg₂Cu
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 24

Structure

Formula: Mg₂Cu
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 24

Lattice a, b, c

7.770 Å, 7.770 Å, 7.769 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

469.05 Å³

Density

3.18 g/cm³

Attribution

Connections

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Inputs

MgCu2 C15 Laves phase (Fd-3m, ICSD prototype)
.cif
MgCu2 C15 Laves phase prototype. Fd-3m #227, cubic, a=7.04 Å. Mg at 8a (1/8,1/8,1/8), Cu at 16d (1/2,1/2,1/2). Fully metallic/intermetallic bonding — the minimal discriminator for whether cubic symmetry plus metallic bonding is Orb v3-stable.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -49.3129 eV; energy change = -6.7358 eV; symmetry: Fd-3m → Fd-3m

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Size: 1.57 KB
Type: .cif file
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Created by route

Relax a crystal structure

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Inputs

MgCu2 C15 Laves phase (Fd-3m, ICSD prototype)
.cif
MgCu2 C15 Laves phase prototype. Fd-3m #227, cubic, a=7.04 Å. Mg at 8a (1/8,1/8,1/8), Cu at 16d (1/2,1/2,1/2). Fully metallic/intermetallic bonding — the minimal discriminator for whether cubic symmetry plus metallic bonding is Orb v3-stable.

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