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template-Ti3Nb3AlSn - relaxed

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Version of · via Relax a crystal structure

template-Ti3Nb3AlSn

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Structure

Formula: Ti₃Nb₃AlSn
Space group: R3 (146)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.221 Å5.222 Å5.222 Å
Angles α, β, γ: 90.17°90.17°90.18°
Volume: 142.38 Å³
Density: 6.63 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: Ti₃Nb₃AlSn
Space group: R3 (146)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.221 Å5.222 Å5.222 Å
Angles α, β, γ: 90.17°90.17°90.18°
Volume: 142.38 Å³
Density: 6.63 g/cm³

Properties

Curie temperature

156 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 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 = -63.4885 eV; energy change = -0.3723 eV; symmetry: R3 → R3

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Stats

Size: 968 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

156 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 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-Ti3Nb3AlSn - 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