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template-NbCo2 - relaxed · P6_3/mmc crystal structure · Files on Ouro

Jun 28

template-NbCo2 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: NbCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 24

Structure

Formula: NbCo₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 24

Lattice a, b, c

4.762 Å, 4.761 Å, 15.610 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

306.50 Å³

Density

9.13 g/cm³

Attribution

Connections

4

Inputs

template-NbCo2.cif

Derived assets

NbCo2 phase diagram.html

Included in datasets

RE-free permanent magnet candidates
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 = -198.0913 eV; energy change = -0.2201 eV; symmetry: P6_3/mmc → P6_3/mmc

ARR license

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Stats

Size: 1.57 KB
Type: .cif file
Downloads: 0

47

Created by route

Relax a crystal structure

Connections

4

Inputs

template-NbCo2.cif

Derived assets

NbCo2 phase diagram.html

Included in datasets

RE-free permanent magnet candidates
CIF calculated properties

Actions

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

Join to comment

DataData

DataData

Overview

template-NbCo2 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data