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Ti5Fe10SiB4: Orb-relaxed cell (P4/m)

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Structure

Formula: Ti₅Fe₁₀SiB₄
Space group: P4/m (83)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 8.588 Å8.587 Å2.875 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 212.04 Å³
Density: 6.81 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: Ti₅Fe₁₀SiB₄
Space group: P4/m (83)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 8.588 Å8.587 Å2.875 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 212.04 Å³
Density: 6.81 g/cm³

Attribution

Ti5Fe10SiB4, P4/m, Ti3Co5B2 type with Ti and Si ordered on the 2a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 3.0 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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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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Ti5Fe10SiB4: Orb-relaxed cell (P4/m)

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