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template-Cr2O3 - relaxed

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Version of · via Relax a crystal structure

template-Cr2O3

1616

Structure

Formula: Cr₂O₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 5.447 Å5.448 Å5.447 Å
Angles α, β, γ: 55.71°55.71°55.71°
Volume: 102.93 Å³
Density: 4.90 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: Cr₂O₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 5.447 Å5.448 Å5.447 Å
Angles α, β, γ: 55.71°55.71°55.71°
Volume: 102.93 Å³
Density: 4.90 g/cm³

Properties

Curie temperature

212 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.37 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 = -79.7643 eV; energy change = -0.1753 eV; symmetry: R-3c → R-3c

ARR license

16

Stats

Size: 1014 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

212 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.37 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-Cr2O3 - 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