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template-LiMn2O3F - relaxed

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Version of · via Relax a crystal structure

template-LiMn2O3F

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Structure

Formula: LiMn₂O₃F
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 5.991 Å5.991 Å5.991 Å
Angles α, β, γ: 61.73°61.73°61.73°
Volume: 157.97 Å³
Density: 3.86 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: LiMn₂O₃F
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 5.991 Å5.991 Å5.991 Å
Angles α, β, γ: 61.73°61.73°61.73°
Volume: 157.97 Å³
Density: 3.86 g/cm³

Properties

Curie temperature

89 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.20 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 = -94.2997 eV; energy change = -0.0016 eV; symmetry: R-3m → R-3m

ARR license

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Size: 1.16 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

89 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.20 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

1

Included in datasets

CIF calculated properties

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Overview

template-LiMn2O3F - 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