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template-Li2Ti3WO8 - relaxed

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Version of · via Relax a crystal structure

template-Li2Ti3WO8

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Structure

Formula: Li₂Ti₃WO₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.969 Å5.969 Å10.030 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 309.47 Å³
Density: 5.04 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: Li₂Ti₃WO₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.969 Å5.969 Å10.030 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 309.47 Å³
Density: 5.04 g/cm³

Properties

Curie temperature

152 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.24 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 = -221.5188 eV; energy change = -1.9624 eV; symmetry: P6_3mc → P6_3mc

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

50

Properties

Curie temperature

152 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.24 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

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Overview

template-Li2Ti3WO8 - 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