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Overview

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Jun 28

template-Li(Fe3P2)2 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: LiFe₆P₄
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 11

Structure

Formula: LiFe₆P₄
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 11

template-Li(Fe3P2)2 - relaxed · LiFe6P4 P-6m2 crystal structure · Files on Ouro

Lattice a, b, c

6.702 Å, 6.702 Å, 3.233 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

125.76 Å³

Density

6.15 g/cm³

Attribution

Connections

3

Inputs

template-Li(Fe3P2)2.cif

Derived assets

Li(Fe3P2)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 = -80.1304 eV; energy change = -0.0023 eV; symmetry: P-6m2 → P-6m2

ARR license

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Stats

Size: 1.05 KB
Type: .cif file
Downloads: 0

47

Join to comment

Created by route

Relax a crystal structure

Connections

3

Inputs

template-Li(Fe3P2)2.cif

Derived assets

Li(Fe3P2)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-Li(Fe3P2)2 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data