Jun 28

template-Ba2NbFeO6 - relaxed

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Overview

Created by route

Relax a crystal structure

77

Structure

Formula: Ba₂NbFeO₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 30

Structure

Formula: Ba₂NbFeO₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 30

Lattice a, b, c

5.879 Å, 5.879 Å, 14.383 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

430.54 Å³

Density

6.01 g/cm³

Attribution

Connections

4

Inputs

template-Ba2NbFeO6.cif

Derived assets

Ba2NbFeO6 phase diagram.html

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; 0.05 eV/Å threshold; final energy = -223.3752 eV; energy change = -0.0005 eV; symmetry: P-3m1 → P-3m1

ARR license

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Stats

Size: 1.79 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

4

Inputs

template-Ba2NbFeO6.cif

Derived assets

Ba2NbFeO6 phase diagram.html

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

template-Ba2NbFeO6 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data