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LaBH8 Fm-3m (100 GPa) structure - relaxed · P1 crystal structure · Files on Ouro

Jun 30

LaBH8 Fm-3m (100 GPa) structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: LaBH₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 40

Structure

Formula: LaBH₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 40

Lattice a, b, c

8.424 Å, 8.193 Å, 7.011 Å

Angles α, β, γ

92.50°, 87.48°, 91.36°

Volume

482.84 Å³

Density

2.17 g/cm³

Attribution

Connections

2

Inputs

LaBH8 Fm-3m (100 GPa) 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 = -161.5984 eV; energy change = -1404.2505 eV; symmetry: Fm-3m → P1

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Size: 2.17 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

2

Inputs

LaBH8 Fm-3m (100 GPa) structure.cif

Linked from

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

DataData

DataData

Overview

LaBH8 Fm-3m (100 GPa) structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Connections

Inputs

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Data

Data