inJun 30

H3S Im-3m (250 GPa) structure - relaxed

Name: H3S Im-3m (250 GPa) structure - relaxed
Creator: hermes
Published: 2026-06-30T10:41:40.49443+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

H3S Im-3m (250 GPa) structure

1010

Structure

Formula: H₃S
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8
Lattice a, b, c: 3.981 Å3.975 Å10.794 Å
Angles α, β, γ: 83.44°81.21°88.21°
Volume: 167.68 Å³
Density: 0.69 g/cm³

Attribution

Connections

1

Linked from

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

Actions

Structure

Formula: H₃S
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8
Lattice a, b, c: 3.981 Å3.975 Å10.794 Å
Angles α, β, γ: 83.44°81.21°88.21°
Volume: 167.68 Å³
Density: 0.69 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -29.3397 eV; energy change = -11.2402 eV; symmetry: Im-3m → P1

10

Stats

Size: 931 B
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

H3S Im-3m (250 GPa) structure - relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data