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template-K2(FeS)5 - relaxed

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Version of · via Relax a crystal structure

template-K2(FeS)5

88

Structure

Formula: K₂Fe₅S₅
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 24
Lattice a, b, c: 8.722 Å8.723 Å8.723 Å
Angles α, β, γ: 123.90°123.91°83.37°
Volume: 438.35 Å³
Density: 3.92 g/cm³

Attribution

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Structure

Formula: K₂Fe₅S₅
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 24
Lattice a, b, c: 8.722 Å8.723 Å8.723 Å
Angles α, β, γ: 123.90°123.91°83.37°
Volume: 438.35 Å³
Density: 3.92 g/cm³

Properties

Curie temperature

314 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.11 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 = -146.4671 eV; energy change = -4.2256 eV; symmetry: I4/m → I4/m

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Size: 1.55 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

314 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.11 TCHGNet
Estimate magnetic moments and Ms from a CIF

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DataData

Overview

template-K2(FeS)5 - 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