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template-Cr2OF2 - relaxed

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Version of · via Relax a crystal structure

template-Cr2OF2

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Structure

Formula: Cr₂OF₂
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 10
Lattice a, b, c: 6.910 Å6.910 Å6.910 Å
Angles α, β, γ: 128.02°128.01°76.60°
Volume: 198.91 Å³
Density: 2.64 g/cm³

Attribution

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Structure

Formula: Cr₂OF₂
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 10
Lattice a, b, c: 6.910 Å6.910 Å6.910 Å
Angles α, β, γ: 128.02°128.01°76.60°
Volume: 198.91 Å³
Density: 2.64 g/cm³

Properties

Curie temperature

120 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.83 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 = -68.6361 eV; energy change = -0.0006 eV; symmetry: I4_1/amd → I4_1/amd

ARR license

10

Stats

Size: 1021 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

120 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.83 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

2

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Overview

template-Cr2OF2 - 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