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template-Li3Mn3O8 1 - relaxed

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Version of · via Relax a crystal structure

template-Li3Mn3O8 1

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Structure

Formula: Li₃Mn₃O₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.790 Å5.790 Å9.950 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 288.84 Å³
Density: 3.61 g/cm³

Attribution

Derived

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Results

1

Li3Mn3O8 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: Li₃Mn₃O₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.790 Å5.790 Å9.950 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 288.84 Å³
Density: 3.61 g/cm³

Properties

Curie temperature

199 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.82 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 = -178.6559 eV; energy change = -0.0146 eV; symmetry: P6_3mc → P6_3mc

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Size: 1.71 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

199 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.82 TCHGNet
Estimate magnetic moments and Ms from a CIF

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DataData

Overview

Derived

Results

template-Li3Mn3O8 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