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template-NiCN2 - relaxed

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Version of · via Relax a crystal structure

template-NiCN2

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template-NiCN2 - relaxed 1

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Structure

Formula: NiCN₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8
Lattice a, b, c: 3.124 Å3.124 Å9.259 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 78.24 Å³
Density: 4.19 g/cm³

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RE-free permanent magnet candidates

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Structure

Formula: NiCN₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8
Lattice a, b, c: 3.124 Å3.124 Å9.259 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 78.24 Å³
Density: 4.19 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -60.7298 eV; energy change = -0.0020 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 938 B
Type: .cif file
Downloads: 0

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RE-free permanent magnet candidates

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template-NiCN2 - relaxed

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Structure

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