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template-CaMnF6 1 - relaxed

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Version of · via Relax a crystal structure

template-CaMnF6 1

1111

Structure

Formula: CaMnF₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.740 Å5.740 Å5.740 Å
Angles α, β, γ: 55.64°55.64°55.64°
Volume: 120.18 Å³
Density: 2.89 g/cm³

Attribution

Derived

1

Results

1

CaMnF6 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: CaMnF₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 8
Lattice a, b, c: 5.740 Å5.740 Å5.740 Å
Angles α, β, γ: 55.64°55.64°55.64°
Volume: 120.18 Å³
Density: 2.89 g/cm³

Properties

Curie temperature

114 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.30 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 = -43.6929 eV; energy change = -0.0985 eV; symmetry: R-3 → R-3

11

Stats

Size: 941 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

114 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.30 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

Derived

Results

template-CaMnF6 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