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Jun 30

template-Nb2FeSe4 2 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: Nb₂FeSe₄
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 28

Structure

Formula: Nb₂FeSe₄
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 28

Lattice a, b, c

7.269 Å, 7.269 Å, 12.539 Å

Angles α, β, γ

90.00°, 89.99°, 119.98°

Volume

573.86 Å³

Density

6.45 g/cm³

Attribution

Connections

3

Inputs

template-Nb2FeSe4 2.cif

Derived assets

Nb2FeSe4 phase diagram 2.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 = -184.8430 eV; energy change = -0.1309 eV; symmetry: P6_3/mmc → P6_3/mmc

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template-Nb2FeSe4 2 - relaxed · P6_3/mmc crystal structure · Files on Ouro

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Size: 1.74 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

3

Inputs

template-Nb2FeSe4 2.cif

Derived assets

Nb2FeSe4 phase diagram 2.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-Nb2FeSe4 2 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

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Data

Data