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template-Ca(CrS2)4 - relaxed

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Version of · via Relax a crystal structure

template-Ca(CrS2)4

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Structure

Formula: CaCr₄S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 7.713 Å7.713 Å7.713 Å
Angles α, β, γ: 52.66°52.66°52.66°
Volume: 268.60 Å³
Density: 3.12 g/cm³

Attribution

Connections

2

Included in datasets

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Structure

Formula: CaCr₄S₈
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 13
Lattice a, b, c: 7.713 Å7.713 Å7.713 Å
Angles α, β, γ: 52.66°52.66°52.66°
Volume: 268.60 Å³
Density: 3.12 g/cm³

Properties

Curie temperature

176 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.44 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 = -84.4896 eV; energy change = -0.0036 eV; symmetry: R-3m → R-3m

ARR license

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

Properties

Curie temperature

176 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.44 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

2

DataData

DataData

Overview

template-Ca(CrS2)4 - 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