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template-K(CrS2)2 1 - relaxed

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Version of · via Relax a crystal structure

template-K(CrS2)2 1

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Structure

Formula: KCr₂S₄
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 7
Lattice a, b, c: 3.549 Å3.549 Å14.718 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 160.51 Å³
Density: 2.81 g/cm³

Attribution

Derived

1

Results

1

K(CrS2)2 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: KCr₂S₄
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 7
Lattice a, b, c: 3.549 Å3.549 Å14.718 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 160.51 Å³
Density: 2.81 g/cm³

Properties

Curie temperature

141 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.40 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 = -41.9069 eV; energy change = -0.0026 eV; symmetry: P-6m2 → P-6m2

6

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Size: 908 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

141 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.40 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

2

DataData

DataData

Overview

Derived

Results

template-K(CrS2)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