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template-K3Mn2Cl7 - relaxed

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Version of · via Relax a crystal structure

template-K3Mn2Cl7

1313

Structure

Formula: K₃Mn₂Cl₇
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 12
Lattice a, b, c: 5.056 Å5.056 Å13.335 Å
Angles α, β, γ: 100.93°100.93°90.00°
Volume: 328.45 Å³
Density: 2.40 g/cm³

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Structure

Formula: K₃Mn₂Cl₇
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 12
Lattice a, b, c: 5.056 Å5.056 Å13.335 Å
Angles α, β, γ: 100.93°100.93°90.00°
Volume: 328.45 Å³
Density: 2.40 g/cm³

Properties

Curie temperature

172 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.31 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 = -52.8245 eV; energy change = -0.0198 eV; symmetry: I4/mmm → I4/mmm

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Size: 1.09 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

172 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.31 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

template-K3Mn2Cl7 - 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