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template-BaAlFe4O7 - relaxed

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Version of · via Relax a crystal structure

template-BaAlFe4O7

66

Structure

Formula: BaAlFe₄O₇
Space group: P31c (159)
Crystal system: Trigonal
Atoms per cell: 26
Lattice a, b, c: 6.133 Å6.133 Å10.253 Å
Angles α, β, γ: 90.03°90.00°119.99°
Volume: 334.02 Å³
Density: 4.97 g/cm³

Attribution

Derived

1

Results

1

BaAlFe4O7 phase diagram.html
Calculate energy above the convex hull

Connections

2

Included in datasets

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Structure

Formula: BaAlFe₄O₇
Space group: P31c (159)
Crystal system: Trigonal
Atoms per cell: 26
Lattice a, b, c: 6.133 Å6.133 Å10.253 Å
Angles α, β, γ: 90.03°90.00°119.99°
Volume: 334.02 Å³
Density: 4.97 g/cm³

Properties

Curie temperature

310 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.16 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 = -172.7896 eV; energy change = -0.7773 eV; symmetry: P6_3mc → P31c

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Size: 1.64 KB
Type: .cif file
Downloads: 0

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Properties

Curie temperature

310 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.16 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

Connections

2

DataData

DataData

Overview

Derived

Results

template-BaAlFe4O7 - 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