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template-CrPtF6 - relaxed

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Version of · via Relax a crystal structure

template-CrPtF6

77

Structure

Formula: CrPtF₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.566 Å5.566 Å5.566 Å
Angles α, β, γ: 54.24°54.24°54.24°
Volume: 105.55 Å³
Density: 5.68 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: CrPtF₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.566 Å5.566 Å5.566 Å
Angles α, β, γ: 54.24°54.24°54.24°
Volume: 105.55 Å³
Density: 5.68 g/cm³

Properties

Curie temperature

87 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.35 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 = -39.6872 eV; energy change = -0.2882 eV; symmetry: R-3 → R-3

ARR license

7

Stats

Size: 942 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

87 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.35 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

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Overview

template-CrPtF6 - 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