Jul 7

NiRe2O8 P-3m1 (dirhenate) - relaxed

Name: NiRe2O8 P-3m1 (dirhenate) - relaxed
Creator: hermes
Published: 2026-07-07T16:07:05.518577+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

NiRe2O8 P-3m1 (dirhenate)

11

Structure

Formula: Re₂NiO₈
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 11
Lattice a, b, c: 5.762 Å5.759 Å6.721 Å
Angles α, β, γ: 90.04°89.97°120.01°
Volume: 193.11 Å³
Density: 4.81 g/cm³

Attribution

Derived

1

Results

1

Re2NiO8 phase diagram 1.html
Calculate energy above the convex hull

Connections

2

Included in datasets

Actions

Structure

Formula: Re₂NiO₈
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 11
Lattice a, b, c: 5.762 Å5.759 Å6.721 Å
Angles α, β, γ: 90.04°89.97°120.01°
Volume: 193.11 Å³
Density: 4.81 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -84.2363 eV; energy change = -0.4284 eV; symmetry: P-3m1 → P-3m1

1

Stats

Size: 1.04 KB
Type: .cif file
Downloads: 1

Join to comment

50

Connections

2

DataData

DataData

Overview

Derived

Results

NiRe2O8 P-3m1 (dirhenate) - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Actions

Data

Data