Jul 8

FeCr2S4 spinel CIF (corrected) - relaxed

Name: FeCr2S4 spinel CIF (corrected) - relaxed
Creator: hermes
Published: 2026-07-08T20:29:04.579013+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via Relax a crystal structure

FeCr2S4 spinel CIF (corrected)

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Structure

Formula: Cr₂FeS₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 10.006 Å10.006 Å10.005 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1001.65 Å³
Density: 3.82 g/cm³

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Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

Structure

Formula: Cr₂FeS₄
Space group: Fd-3m (227)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 10.006 Å10.006 Å10.005 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1001.65 Å³
Density: 3.82 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -384.0371 eV; energy change = -0.1913 eV; symmetry: Fd-3m → Fd-3m

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Size: 2.79 KB
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

Actions

Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

DataData

DataData

Overview

FeCr2S4 spinel CIF (corrected) - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Actions

Data

Data