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template-Ca3(CoS3)2 1 - relaxed

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Version of · via Relax a crystal structure

template-Ca3(CoS3)2 1

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Structure

Formula: Ca₃Co₂S₆
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 22
Lattice a, b, c: 7.435 Å7.435 Å7.434 Å
Angles α, β, γ: 92.89°92.90°92.90°
Volume: 409.35 Å³
Density: 3.49 g/cm³

Attribution

Derived

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Results

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Ca3(CoS3)2 phase diagram 1.html
Calculate energy above the convex hull

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Structure

Formula: Ca₃Co₂S₆
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 22
Lattice a, b, c: 7.435 Å7.435 Å7.434 Å
Angles α, β, γ: 92.89°92.90°92.90°
Volume: 409.35 Å³
Density: 3.49 g/cm³

Properties

Curie temperature

66 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.06 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 = -114.4746 eV; energy change = -43.1070 eV; symmetry: R-3c → R-3c

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Size: 1.48 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

66 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.06 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

2

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DataData

Overview

Derived

Results

template-Ca3(CoS3)2 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