Ouro

Docs
Blog
Teams

Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Ouro

Docs
Blog
Teams

Docs
Blog
Teams

Sign in Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Docs
Blog
Teams

Sign in

Details

Comments

Similar

Actions

Chat

Overview

10views

Details

Comments

Similar

Actions

Chat

Fe3Ga_P63mmc.cif - relaxed · GaFe3 P6_3/mmc crystal structure · Files on Ouro

Jun 30

Fe3Ga_P63mmc.cif - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

10views10views

Structure

Formula: GaFe₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8

Structure

Formula: GaFe₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8

Lattice a, b, c

5.161 Å, 5.161 Å, 4.208 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

97.07 Å³

Density

8.12 g/cm³

Attribution

Connections

5

Inputs

Fe3Ga_P63mmc.cif.cif

Included in datasets

RE-free PM lab shortlist
RE-free permanent magnet candidates
CIF calculated properties

Completed assets

Content-Driven Outreach: Next Cycle — Permanent Magnets

Actions

Predict Curie temperature from a CIFsuccess

Join to comment

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -57.7193 eV; energy change = -0.2481 eV; symmetry: P6_3/mmc → P6_3/mmc

ARR license

10views

Stats

Size: 947 B
Type: .cif file
Downloads: 0

Join to comment

47

Created by route

Relax a crystal structure

Connections

5

Inputs

Fe3Ga_P63mmc.cif.cif

Included in datasets

RE-free PM lab shortlist
RE-free permanent magnet candidates
CIF calculated properties

Completed assets

Content-Driven Outreach: Next Cycle — Permanent Magnets

Actions

Predict Curie temperature from a CIFsuccess

DataData

DataData

Overview

Fe3Ga_P63mmc.cif - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Completed assets

Actions

Stats

Connections

Inputs

Included in datasets

Completed assets

Actions

Data

Data