inJun 28

template-Mg2TiV3S8 - relaxed

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Version of · via Relax a crystal structure

template-Mg2TiV3S8

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Structure

Formula: Mg₂TiV₃S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.323 Å7.214 Å7.338 Å
Angles α, β, γ: 59.40°59.86°59.40°
Volume: 271.31 Å³
Density: 3.10 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: Mg₂TiV₃S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.323 Å7.214 Å7.338 Å
Angles α, β, γ: 59.40°59.86°59.40°
Volume: 271.31 Å³
Density: 3.10 g/cm³

Properties

Curie temperature

63 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.25 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 = -86.5144 eV; energy change = -0.0030 eV; symmetry: R-3m → R-3m

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

Properties

Curie temperature

63 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.25 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-Mg2TiV3S8 - 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