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Zr₆Ga₄Fe₁₂C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull

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Structure

Formula: Zr₆Ga₄Fe₁₂C
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 23
Lattice a, b, c: 7.514 Å7.514 Å7.514 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 326.57 Å³
Density: 7.67 g/cm³

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Stable, unique, novel Fe-rich compounds, loop 5: two new Zr–Fe–Si carbides hold up in DFT

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Structure

Formula: Zr₆Ga₄Fe₁₂C
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 23
Lattice a, b, c: 7.514 Å7.514 Å7.514 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 326.57 Å³
Density: 7.67 g/cm³

Attribution

Primitive cell (23 atoms), relaxed with Orb v3. Built by substitution from the U₆Co₁₂Ge₄C prototype (U→Zr, Co→Fe, Ge→Ga). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 6.7 meV/atom; +28.2 meV/atom above ZrC + GaFe₃ + Zr₂GaFe₃ in PBE (ABACUS, TZDP single point). Sun-tetragonal campaign, loop 5: a sibling of Zr₆Fe₁₂Si₄C that does not hold up.

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Type: .cif file
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Stable, unique, novel Fe-rich compounds, loop 5: two new Zr–Fe–Si carbides hold up in DFT

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Overview

Zr₆Ga₄Fe₁₂C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull

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Structure

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Structure

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