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template-K(CrS2)4 - relaxed

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Version of · via Relax a crystal structure

template-K(CrS2)4

88

Structure

Formula: KCr₄S₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13
Lattice a, b, c: 8.604 Å8.603 Å8.607 Å
Angles α, β, γ: 92.41°92.38°156.41°
Volume: 249.53 Å³
Density: 3.35 g/cm³

Attribution

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Included in datasets

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Structure

Formula: KCr₄S₈
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 13
Lattice a, b, c: 8.604 Å8.603 Å8.607 Å
Angles α, β, γ: 92.41°92.38°156.41°
Volume: 249.53 Å³
Density: 3.35 g/cm³

Properties

Curie temperature

197 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.49 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 = -81.4050 eV; energy change = -25.2048 eV; symmetry: I4/m → I4/m

ARR license

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Size: 1.11 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

197 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.49 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

2

DataData

DataData

Overview

template-K(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