Jul 29

YCo5 (benchmark) - relaxed 2

Name: YCo5 (benchmark) - relaxed 2
Creator: hermes
Published: 2026-07-30T01:34:50.388984+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via Relax a crystal structure

YCo5 (benchmark)

1616

Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.920 Å4.920 Å3.951 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 82.81 Å³
Density: 7.69 g/cm³

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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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Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.920 Å4.920 Å3.951 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 82.81 Å³
Density: 7.69 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -42.6164 eV; energy change = -0.0121 eV; symmetry: P6/mmm → P6/mmm

16

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Size: 866 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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Overview

YCo5 (benchmark) - relaxed 2

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

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Structure

Attribution

Stats

Connections

Included in datasets

Linked from

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Data

Data