Jul 29

YCo5 (benchmark) - relaxed

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Version of · via Relax a crystal structure

YCo5 (benchmark)

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YCo5 (benchmark) - relaxed 2

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Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.923 Å4.923 Å3.950 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 82.93 Å³
Density: 7.68 g/cm³

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2

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MLIP Failure Mode Benchmark Dataset

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YCo5 (CaCu5-type) through three MLIPs: hexagonal symmetry holds clean, all three contract the cell by ~1.7%

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Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.923 Å4.923 Å3.950 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 82.93 Å³
Density: 7.68 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.6364 eV; energy change = -0.0110 eV; symmetry: P6/mmm → P6/mmm

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Size: 865 B
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

YCo5 (CaCu5-type) through three MLIPs: hexagonal symmetry holds clean, all three contract the cell by ~1.7%

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YCo5 (benchmark) - relaxed

Overview

Structure

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Structure

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Included in datasets

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