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template-BaMn4AlO7 1 - relaxed

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Version of · via Relax a crystal structure

template-BaMn4AlO7 1

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Structure

Formula: BaMn₄AlO₇
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 26
Lattice a, b, c: 6.310 Å6.310 Å10.027 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 345.72 Å³
Density: 4.76 g/cm³

Attribution

Derived

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Results

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BaMn4AlO7 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: BaMn₄AlO₇
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 26
Lattice a, b, c: 6.310 Å6.310 Å10.027 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 345.72 Å³
Density: 4.76 g/cm³

Properties

Curie temperature

85 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.22 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 = -190.2463 eV; energy change = -0.0302 eV; symmetry: P6_3mc → P6_3mc

7

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

Properties

Curie temperature

85 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.22 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

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Overview

Derived

Results

template-BaMn4AlO7 1 - 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