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template-Co3(O2F)2 - relaxed · Co3O4F2 P4_2/mnm crystal structure · Files on Ouro

Jun 29

template-Co3(O2F)2 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: Co₃O₄F₂
Space group: P4_2/mnm (136)
Crystal system: Tetragonal
Atoms per cell: 18

Structure

Formula: Co₃O₄F₂
Space group: P4_2/mnm (136)
Crystal system: Tetragonal
Atoms per cell: 18

Lattice a, b, c

4.544 Å, 4.544 Å, 8.960 Å

Angles α, β, γ

90.01°, 90.01°, 90.00°

Volume

185.03 Å³

Density

5.00 g/cm³

Attribution

Connections

3

Inputs

template-Co3(O2F)2.cif

Derived assets

Co3(O2F)2 phase diagram.html

Included in datasets

CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -97.1585 eV; energy change = -0.4639 eV; symmetry: P4_2/mnm → P4_2/mnm

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Size: 1.31 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

3

Inputs

template-Co3(O2F)2.cif

Derived assets

Co3(O2F)2 phase diagram.html

Included in datasets

CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

DataData

DataData

Overview

template-Co3(O2F)2 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

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Stats

Connections

Inputs

Derived assets

Included in datasets

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Data

Data