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Jul 22

BiFeO3 multiferroic perovskite reference (R3c)

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Overview

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Structure

Formula: FeBiO₃
Space group: R3c (161)
Crystal system: Trigonal
Atoms per cell: 30

Structure

Formula: FeBiO₃
Space group: R3c (161)
Crystal system: Trigonal
Atoms per cell: 30

Lattice a, b, c

5.634 Å, 5.634 Å, 13.879 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

381.52 Å³

Density

8.17 g/cm³

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The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

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Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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MLIP benchmark reference: rhombohedral multiferroic perovskite BiFeO3, SG 161 (R3c), a=5.634 c=13.879 Å. Ferroelectric TC=1103K, AFM TN=643K, μFe≈3.75 μB. ICSD 15299.

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BiFeO3 multiferroic perovskite reference (R3c) · FeBiO3 R3c crystal structure · Files on Ouro

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The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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Overview

BiFeO3 multiferroic perovskite reference (R3c)

Overview

Structure

Structure

Attribution

Connections

Linked from

Completed assets

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Completed assets

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Data

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