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

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Al (Fm-3m) - DFT relaxed

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Structure

Formula: Al
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 4
Lattice a, b, c: 4.050 Å4.050 Å4.050 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 66.41 Å³
Density: 2.70 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: 4.050 Å4.050 Å4.050 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 66.41 Å³
Density: 2.70 g/cm³

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Known-geometry control for the DFT relax route (ABACUS). fcc Al conventional cell at experimental a=4.0495 A. Reference: PBE a~4.045-4.05 (PBE is near-exact for Al). Completes the element matrix for MnAlGe (Mn 2a, Al 2c, Ge 2b): Si/Ge already pass, Al is the last untested element. Route settings matched to the MnAlGe contract run: PBE, DZP, ecutwfc 65, kspacing 0.16, scf_thr 1e-6, mp smearing 0.05 eV, broyden 0.4, no U.

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Size: 850 B
Type: .cif file
Downloads: 0

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

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