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template-Mn8ZnCu3Se16 5 - relaxed

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Version of · via Relax a crystal structure

template-Mn8ZnCu3Se16 5

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Structure

Formula: Mn₈ZnCu₃Se₁₆
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 28
Lattice a, b, c: 12.858 Å12.858 Å12.858 Å
Angles α, β, γ: 33.64°33.64°33.64°
Volume: 581.20 Å³
Density: 5.60 g/cm³

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Derived

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Results

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Mn8ZnCu3Se16 phase diagram 3.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: Mn₈ZnCu₃Se₁₆
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 28
Lattice a, b, c: 12.858 Å12.858 Å12.858 Å
Angles α, β, γ: 33.64°33.64°33.64°
Volume: 581.20 Å³
Density: 5.60 g/cm³

Properties

Curie temperature

184 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.53 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 = -154.9044 eV; energy change = -0.0749 eV; symmetry: R3m → R3m

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Size: 1.75 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

184 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.53 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

1

Included in datasets

CIF calculated properties

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Overview

Derived

Results

template-Mn8ZnCu3Se16 5 - 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