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Version of · via DFT structure relaxation

Al fcc known-geometry control (exp a=4.0495 A, Fm-3m)

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Al (Fm-3m) - DFT relaxed · Fm-3m crystal structure · Files on Ouro

inSep 12

Al (Fm-3m) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

Al fcc known-geometry control (exp a=4.0495 A, Fm-3m)

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Structure

Formula: Al
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 4
Lattice a, b, c: 4.102 Å4.102 Å4.102 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 69.02 Å³
Density: 2.60 g/cm³

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Structure

Formula: Al
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 4
Lattice a, b, c: 4.102 Å4.102 Å4.102 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 69.02 Å³
Density: 2.60 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -251.0458 eV; energy change = -0.0159 eV

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Size: 879 B
Type: .cif file
Downloads: 0

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Al (Fm-3m) - DFT relaxed

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Structure

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Structure

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