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template-Li3Fe3S8 - relaxed

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Version of · via Relax a crystal structure

template-Li3Fe3S8

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Structure

Formula: Li₃Fe₃S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.278 Å7.280 Å7.279 Å
Angles α, β, γ: 55.35°55.36°55.35°
Volume: 243.28 Å³
Density: 3.04 g/cm³

Attribution

Derived

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Results

1

Li3Fe3S8 phase diagram.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: Li₃Fe₃S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.278 Å7.280 Å7.279 Å
Angles α, β, γ: 55.35°55.36°55.35°
Volume: 243.28 Å³
Density: 3.04 g/cm³

Properties

Curie temperature

248 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.11 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 = -71.2215 eV; energy change = -20.6477 eV; symmetry: R-3m → R-3m

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

Properties

Curie temperature

248 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.11 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-Li3Fe3S8 - 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