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template-Li4Cr3O3F4 3 - relaxed

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Version of · via Relax a crystal structure

template-Li4Cr3O3F4 3

1414

Structure

Formula: Li₄Cr₃O₃F₄
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 14
Lattice a, b, c: 16.520 Å16.520 Å16.520 Å
Angles α, β, γ: 169.76°169.76°14.51°
Volume: 142.59 Å³
Density: 3.58 g/cm³

Attribution

Derived

1

Results

1

Li4Cr3O3F4 phase diagram 2.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: Li₄Cr₃O₃F₄
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 14
Lattice a, b, c: 16.520 Å16.520 Å16.520 Å
Angles α, β, γ: 169.76°169.76°14.51°
Volume: 142.59 Å³
Density: 3.58 g/cm³

Properties

Curie temperature

137 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.92 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 = -85.0533 eV; energy change = -1.8688 eV; symmetry: I4/mmm → I4/mmm

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Size: 1.18 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

137 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.92 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

2

DataData

DataData

Overview

Derived

Results

template-Li4Cr3O3F4 3 - 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