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template-Ba(MnS2)4 1 - relaxed

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Version of · via Relax a crystal structure

template-Ba(MnS2)4 1

1313

Structure

Formula: BaMn₄S₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13
Lattice a, b, c: 8.435 Å8.435 Å8.438 Å
Angles α, β, γ: 92.68°92.70°154.97°
Volume: 247.94 Å³
Density: 4.11 g/cm³

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Derived

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Results

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Ba(MnS2)4 phase diagram 1.html
Calculate energy above the convex hull

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Structure

Formula: BaMn₄S₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13
Lattice a, b, c: 8.435 Å8.435 Å8.438 Å
Angles α, β, γ: 92.68°92.70°154.97°
Volume: 247.94 Å³
Density: 4.11 g/cm³

Properties

Curie temperature

182 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 = -80.8791 eV; energy change = -17.3884 eV; symmetry: I4/m → I4/m

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Size: 1.12 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

182 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.53 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

Derived

Results

template-Ba(MnS2)4 1 - 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