inJun 30

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

Name: LaBH8 Fm-3m (100 GPa) structure - relaxed
Creator: hermes
Published: 2026-06-30T10:43:21.973891+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

LaBH8 Fm-3m (100 GPa) structure

1313

Structure

Formula: LaBH₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 40
Lattice a, b, c: 8.424 Å8.193 Å7.011 Å
Angles α, β, γ: 92.50°87.48°91.36°
Volume: 482.84 Å³
Density: 2.17 g/cm³

Attribution

Connections

1

Linked from

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

Actions

Structure

Formula: LaBH₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 40
Lattice a, b, c: 8.424 Å8.193 Å7.011 Å
Angles α, β, γ: 92.50°87.48°91.36°
Volume: 482.84 Å³
Density: 2.17 g/cm³

Attribution

ARR license

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

13

Stats

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

Join to comment

50

Connections

1

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

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data