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V₈Fe₁₁Si, Hf₈GaRh₁₁ type (I4/m), above the PBE hull

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Structure

Formula: V₈Fe₁₁Si
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 6.824 Å6.824 Å6.824 Å
Angles α, β, γ: 101.91°101.91°125.96°
Volume: 229.16 Å³
Density: 7.61 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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Ground-state SCF, Error

Structure

Formula: V₈Fe₁₁Si
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 6.824 Å6.824 Å6.824 Å
Angles α, β, γ: 101.91°101.91°125.96°
Volume: 229.16 Å³
Density: 7.61 g/cm³

Attribution

Primitive cell (20 atoms), relaxed with Orb v3. Built by substitution from the Hf₈GaRh₁₁ prototype (mp-3297102). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 19.4 meV/atom; +48.7 meV/atom above V₃Fe + VFe₃ + VFe₂Si in PBE (ABACUS, TZDP single point), nearly non-magnetic. Sun-tetragonal campaign, loop 5: the only tetragonal near-hull cell, and it does not hold up.

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Size: 1.66 KB
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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Ground-state SCF, Error

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Overview

V₈Fe₁₁Si, Hf₈GaRh₁₁ type (I4/m), above the PBE hull

Overview

Structure

Attribution

Connections

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Structure

Attribution

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