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template-Mg(CoO2)4 1 - relaxed

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Version of · via Relax a crystal structure

template-Mg(CoO2)4 1

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Structure

Formula: MgCo₄O₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 5.912 Å5.803 Å5.774 Å
Angles α, β, γ: 120.16°119.36°90.05°
Volume: 141.04 Å³
Density: 4.57 g/cm³

Attribution

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CIF calculated properties

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Structure

Formula: MgCo₄O₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 5.912 Å5.803 Å5.774 Å
Angles α, β, γ: 120.16°119.36°90.05°
Volume: 141.04 Å³
Density: 4.57 g/cm³

Properties

Curie temperature

183 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.47 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -76.0998 eV; energy change = -0.0129 eV; symmetry: R-3m → R-3m

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Properties

Curie temperature

183 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.47 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Size: 1.12 KB
Type: .cif file
Downloads: 0

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

template-Mg(CoO2)4 1 - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Properties

Curie temperature

Saturation magnetization

Stats

Connections

Included in datasets

Actions

Data

Data