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template-CrNi3 - relaxed

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Version of · via Relax a crystal structure

template-CrNi3

1010

Structure

Formula: CrNi₃
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.512 Å3.512 Å4.345 Å
Angles α, β, γ: 113.84°113.84°90.00°
Volume: 43.97 Å³
Density: 8.61 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: CrNi₃
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.512 Å3.512 Å4.345 Å
Angles α, β, γ: 113.84°113.84°90.00°
Volume: 43.97 Å³
Density: 8.61 g/cm³

Properties

Curie temperature

376 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.30 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 = -27.0456 eV; energy change = -0.0034 eV; symmetry: I4/mmm → I4/mmm

ARR license

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Stats

Size: 792 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

376 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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Connections

1

Included in datasets

CIF calculated properties

DataData

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Overview

template-CrNi3 - 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