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template-Ba2NbFeO6 - relaxed

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Version of · via Relax a crystal structure

template-Ba2NbFeO6

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Structure

Formula: Ba₂NbFeO₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 30
Lattice a, b, c: 5.879 Å5.879 Å14.383 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 430.54 Å³
Density: 6.01 g/cm³

Attribution

Derived

1

Results

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Ba2NbFeO6 phase diagram.html
Calculate energy above the convex hull

Connections

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Included in datasets

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Structure

Formula: Ba₂NbFeO₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 30
Lattice a, b, c: 5.879 Å5.879 Å14.383 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 430.54 Å³
Density: 6.01 g/cm³

Properties

Curie temperature

259 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.39 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

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

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Stats

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

Properties

Curie temperature

259 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.39 TCHGNet
Estimate magnetic moments and Ms from a CIF

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DataData

Overview

Derived

Results

template-Ba2NbFeO6 - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Saturation magnetization

Connections

Included in datasets

Actions

Data

Data