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Fe10SiGeB4: Orb-relaxed cell (I422)

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Structure

Formula: Fe₁₀SiGeB₄
Space group: I422 (97)
Crystal system: Tetragonal
Atoms per cell: 32
Lattice a, b, c: 5.539 Å5.539 Å10.361 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 317.85 Å³
Density: 7.34 g/cm³

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Stable, unique, novel Fe-rich compounds, loop 1: 874 tetragonal cells screened, Ti₂MnFe₅B₂ on the hull

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Structure

Formula: Fe₁₀SiGeB₄
Space group: I422 (97)
Crystal system: Tetragonal
Atoms per cell: 32
Lattice a, b, c: 5.539 Å5.539 Å10.361 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 317.85 Å³
Density: 7.34 g/cm³

Attribution

Fe10SiGeB4, I422, Fe5SiB2 type with Si and Ge ordered on the 4a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 7.5 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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Type: .cif file
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Stable, unique, novel Fe-rich compounds, loop 1: 874 tetragonal cells screened, Ti₂MnFe₅B₂ on the hull

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Fe10SiGeB4: Orb-relaxed cell (I422)

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