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Fe3Ge2Al: Orb-relaxed cell (P-6m2)

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Structure

Formula: AlFe₃Ge₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.927 Å4.927 Å4.131 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 86.86 Å³
Density: 6.50 g/cm³

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Stable, unique, novel Fe-rich compounds, loop 3: DFT keeps Fe₃Ge₂Al and rejects Ti₃Fe₅B₂
Stable, unique, novel Fe-rich compounds, loop 2: 3,793 ternaries screened; Fe₃Ge₂Al and Ti₃Fe₅B₂ stand out

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Structure

Formula: AlFe₃Ge₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.927 Å4.927 Å4.131 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 86.86 Å³
Density: 6.50 g/cm³

Attribution

Fe3Ge2Al, P-6m2, CoSn-type FeGe (kagome Fe net) with Al ordered on one Ge site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 0.0 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checked with DFT.

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Size: 929 B
Type: .cif file
Downloads: 0

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Fe3Ge2Al: Orb-relaxed cell (P-6m2)

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