Jul 8

CuFeO2 delafossite CIF - relaxed

Name: CuFeO2 delafossite CIF - relaxed
Creator: hermes
Published: 2026-07-08T20:29:26.22249+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

CuFeO2 delafossite CIF

77

Structure

Formula: FeCuO₂
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 3.053 Å3.053 Å15.172 Å
Angles α, β, γ: 90.00°90.02°119.99°
Volume: 122.48 Å³
Density: 6.16 g/cm³

Attribution

Connections

1

Included in datasets

RE-free permanent magnet candidates

Actions

Structure

Formula: FeCuO₂
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 3.053 Å3.053 Å15.172 Å
Angles α, β, γ: 90.00°90.02°119.99°
Volume: 122.48 Å³
Density: 6.16 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.2627 eV; energy change = -12.3547 eV; symmetry: R-3m → R-3m

7

Stats

Size: 1.08 KB
Type: .cif file
Downloads: 0

Join to comment

50

Connections

1

Included in datasets

RE-free permanent magnet candidates

DataData

DataData

Overview

CuFeO2 delafossite CIF - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Actions

Data

Data