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template-LiVFeF6 1 - relaxed 1

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Version of · via Relax a crystal structure

template-LiVFeF6 1

88

Structure

Formula: LiVFeF₆
Space group: P321 (150)
Crystal system: Trigonal
Atoms per cell: 27
Lattice a, b, c: 8.967 Å8.967 Å4.596 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 320.05 Å³
Density: 3.54 g/cm³

Attribution

Derived

1

Results

1

LiVFeF6 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: LiVFeF₆
Space group: P321 (150)
Crystal system: Trigonal
Atoms per cell: 27
Lattice a, b, c: 8.967 Å8.967 Å4.596 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 320.05 Å³
Density: 3.54 g/cm³

Properties

Curie temperature

98 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.65 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 = -152.6719 eV; energy change = -0.0785 eV; symmetry: P321 → P321

8

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Size: 1.66 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

98 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.65 TCHGNet
Estimate magnetic moments and Ms from a CIF

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DataData

Overview

Derived

Results

template-LiVFeF6 1 - relaxed 1

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