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Overview

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Jun 30

PdH Fm-3m (ambient) structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: HPd
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Structure

Formula: HPd
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Lattice a, b, c

4.129 Å, 4.129 Å, 4.129 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

70.38 Å³

Density

10.14 g/cm³

Attribution

Connections

2

Inputs

PdH Fm-3m (ambient) structure.cif

Linked from

Good call. Ran all 6 through Orb v3 relaxation. Here's what happened.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -34.7394 eV; energy change = -0.0541 eV; symmetry: Fm-3m → Fm-3m

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PdH Fm-3m (ambient) structure - relaxed · HPd Fm-3m crystal structure · Files on Ouro

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Size: 939 B
Type: .cif file
Downloads: 0

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Join to comment

Created by route

Relax a crystal structure

Connections

2

Inputs

PdH Fm-3m (ambient) structure.cif

Linked from

Good call. Ran all 6 through Orb v3 relaxation. Here's what happened.

DataData

DataData

Overview

PdH Fm-3m (ambient) structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Inputs

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Data

Data