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template-Ca(MnS2)4 1 - relaxed

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Version of · via Relax a crystal structure

template-Ca(MnS2)4 1

1111

Structure

Formula: CaMn₄S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 7.726 Å7.726 Å7.727 Å
Angles α, β, γ: 51.49°51.49°51.49°
Volume: 260.84 Å³
Density: 3.29 g/cm³

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Structure

Formula: CaMn₄S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 7.726 Å7.726 Å7.727 Å
Angles α, β, γ: 51.49°51.49°51.49°
Volume: 260.84 Å³
Density: 3.29 g/cm³

Properties

Curie temperature

189 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.43 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 = -81.8713 eV; energy change = -0.2008 eV; symmetry: R-3m → R-3m

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

Properties

Curie temperature

189 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.43 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

template-Ca(MnS2)4 1 - 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