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template-LiMn7(O3F)3 - relaxed

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Version of · via Relax a crystal structure

template-LiMn7(O3F)3

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Structure

Formula: LiMn₇O₉F₃
Space group: R3 (146)
Crystal system: Trigonal
Atoms per cell: 20
Lattice a, b, c: 6.074 Å6.074 Å6.074 Å
Angles α, β, γ: 91.47°91.47°91.47°
Volume: 223.81 Å³
Density: 4.40 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: LiMn₇O₉F₃
Space group: R3 (146)
Crystal system: Trigonal
Atoms per cell: 20
Lattice a, b, c: 6.074 Å6.074 Å6.074 Å
Angles α, β, γ: 91.47°91.47°91.47°
Volume: 223.81 Å³
Density: 4.40 g/cm³

Properties

Curie temperature

62 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.56 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 = -140.5844 eV; energy change = -0.0166 eV; symmetry: R3 → R3

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Size: 1.4 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

62 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.56 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

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Overview

template-LiMn7(O3F)3 - relaxed

Overview

Structure

Attribution

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