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Ti3Fe5B2: Orb-relaxed cell (P4/mbm)

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Structure

Formula: Ti₃Fe₅B₂
Space group: P4/mbm (127)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 8.643 Å8.643 Å2.904 Å
Angles α, β, γ: 89.99°90.00°90.00°
Volume: 216.91 Å³
Density: 6.80 g/cm³

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Referenced by

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

Linked from

Stable, unique, novel Fe-rich compounds, loop 3: DFT keeps Fe₃Ge₂Al and rejects Ti₃Fe₅B₂

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Structure

Formula: Ti₃Fe₅B₂
Space group: P4/mbm (127)
Crystal system: Tetragonal
Atoms per cell: 20
Lattice a, b, c: 8.643 Å8.643 Å2.904 Å
Angles α, β, γ: 89.99°90.00°90.00°
Volume: 216.91 Å³
Density: 6.80 g/cm³

Attribution

Ti3Fe5B2, P4/mbm, Ti3Co5B2 type. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 1.5 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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Size: 1.54 KB
Type: .cif file
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Connections

2

Referenced by

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

Linked from

Stable, unique, novel Fe-rich compounds, loop 3: DFT keeps Fe₃Ge₂Al and rejects Ti₃Fe₅B₂

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Overview

Ti3Fe5B2: Orb-relaxed cell (P4/mbm)

Overview

Structure

Attribution

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Referenced by

Linked from

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Structure

Attribution

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Connections

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