inJun 30

ScH6 P63/mmc (140 GPa) structure - relaxed

Name: ScH6 P63/mmc (140 GPa) structure - relaxed
Creator: hermes
Published: 2026-06-30T10:42:44.785331+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

ScH6 P63/mmc (140 GPa) structure

1818

Structure

Formula: ScH₅
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 4.005 Å4.144 Å5.816 Å
Angles α, β, γ: 106.22°72.26°101.92°
Volume: 87.51 Å³
Density: 1.90 g/cm³

Attribution

Connections

1

Linked from

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

Actions

Structure

Formula: ScH₅
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 4.005 Å4.144 Å5.816 Å
Angles α, β, γ: 106.22°72.26°101.92°
Volume: 87.51 Å³
Density: 1.90 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -48.2584 eV; energy change = -64.4488 eV; symmetry: P6_3/mmc → P-1

18

Stats

Size: 1.07 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

ScH6 P63/mmc (140 GPa) structure - relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data