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Zr₆Fe₁₆Si₇C, PBE-relaxed (carbon-filled G phase, Fm-3m)

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Zr₆Fe₁₆Si₇C, a new carbon-filled G phase (Fm-3m)

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Structure

Formula: Zr₆Fe₁₆Si₇C
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 30
Lattice a, b, c: 8.103 Å8.102 Å8.103 Å
Angles α, β, γ: 60.00°60.00°60.00°
Volume: 376.15 Å³
Density: 7.28 g/cm³

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Referenced by

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

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Structure

Formula: Zr₆Fe₁₆Si₇C
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 30
Lattice a, b, c: 8.103 Å8.102 Å8.103 Å
Angles α, β, γ: 60.00°60.00°60.00°
Volume: 376.15 Å³
Density: 7.28 g/cm³

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New carbon-filled G phase, 30-atom primitive cell relaxed in PBE (ABACUS, TZDP, k-spacing 0.2, forces < 0.04 eV/Å). 18.2 meV/atom below Zr₆Fe₁₆Si₇ + ZrC + Zr₂Fe₂Si₂C + Fe₃Si; weakly magnetic; no imaginary phonon modes. Relaxed from the Orb geometry in this file's family. Sun-tetragonal campaign, loop 5.

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Size: 3.15 KB
Type: .cif file
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Connections

1

Referenced by

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

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Zr₆Fe₁₆Si₇C, PBE-relaxed (carbon-filled G phase, Fm-3m)

Overview

Structure

Attribution

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Referenced by

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Structure

Attribution

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Connections

Referenced by

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Data

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