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Nb4Fe7Si: Orb-relaxed cell (P-3m1)

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Structure

Formula: Nb₄Fe₇Si
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 4.819 Å4.819 Å7.854 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 157.95 Å³
Density: 8.31 g/cm³

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

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Structure

Formula: Nb₄Fe₇Si
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 4.819 Å4.819 Å7.854 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 157.95 Å³
Density: 8.31 g/cm³

Attribution

Nb4Fe7Si, P-3m1, C14 Laves NbFe2 with Si ordered on one Fe site in eight. 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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Type: .cif file
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Stable, unique, novel Fe-rich compounds, loop 2: 3,793 ternaries screened; Fe₃Ge₂Al and Ti₃Fe₅B₂ stand out

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Nb4Fe7Si: Orb-relaxed cell (P-3m1)

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