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Overview

Version of · via DFT structure relaxation

GdNi5 for Curie temperature study

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inOct 13

GdNi5 (P6/mmm) - DFT relaxed

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GdNi5 (P6/mmm) - DFT relaxed · P6/mmm crystal structure · Files on Ouro

Overview

Version of · via DFT structure relaxation

GdNi5 for Curie temperature study

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Structure

Formula: GdNi₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.912 Å4.912 Å3.996 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 83.50 Å³
Density: 8.96 g/cm³

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Structure

Formula: GdNi₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.912 Å4.912 Å3.996 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 83.50 Å³
Density: 8.96 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -27685.4610 eV; energy change = -0.0846 eV

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Size: 995 B
Type: .cif file
Downloads: 0

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GdNi5 (P6/mmm) - DFT relaxed

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Structure

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Structure

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