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U₂Fe₂Sn U₃Si₂-type variant (P4/mbm) - relaxed

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Version of · via Relax a crystal structure

U₂Fe₂Sn U₃Si₂-type variant (P4/mbm)

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Structure

Formula: U₂Fe₂Sn
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 10
Lattice a, b, c: 5.594 Å8.123 Å4.463 Å
Angles α, β, γ: 84.55°109.22°104.21°
Volume: 185.61 Å³
Density: 12.64 g/cm³

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RE-free permanent magnet candidates

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When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3

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Structure

Formula: U₂Fe₂Sn
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 10
Lattice a, b, c: 5.594 Å8.123 Å4.463 Å
Angles α, β, γ: 84.55°109.22°104.21°
Volume: 185.61 Å³
Density: 12.64 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.2644 eV; energy change = -57.9679 eV; symmetry: P4/mbm → P1

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Type: .cif file
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2

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RE-free permanent magnet candidates

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When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3

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U₂Fe₂Sn U₃Si₂-type variant (P4/mbm) - relaxed

Overview

Structure

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Structure

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