Jul 14

Ca2NbFeO6 Fm-3m double perovskite CIF - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: Ca₂NbFeO₆
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40

Structure

Formula: Ca₂NbFeO₆
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40

Lattice a, b, c

7.950 Å, 7.949 Å, 7.949 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

502.37 Å³

Density

4.30 g/cm³

Attribution

Connections

3

Inputs

Ca2NbFeO6 Fm-3m double perovskite CIF.cif

Included in datasets

Actions

Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.7826 eV; energy change = -0.0830 eV; symmetry: Fm-3m → Fm-3m

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Size: 2.19 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

3

Inputs

Ca2NbFeO6 Fm-3m double perovskite CIF.cif

Included in datasets

Actions

Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess
Predict a crystal property with ALIGNNsuccess

DataData

DataData

Overview

Ca2NbFeO6 Fm-3m double perovskite CIF - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Actions

Stats

Connections

Inputs

Included in datasets

Actions

Data

Data