Jun 30

template-LiFe6As5 6 - relaxed

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Overview

Created by route

Relax a crystal structure

99

Structure

Formula: LiFe₆As₅
Space group: R32 (155)
Crystal system: Trigonal
Atoms per cell: 24

Structure

Formula: LiFe₆As₅
Space group: R32 (155)
Crystal system: Trigonal
Atoms per cell: 24

Lattice a, b, c

14.194 Å, 14.194 Å, 14.194 Å

Angles α, β, γ

20.94°, 20.94°, 20.94°

Volume

319.92 Å³

Density

7.44 g/cm³

Attribution

Connections

3

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

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -155.0694 eV; energy change = -1.0791 eV; symmetry: R-3m → R32

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Size: 1.58 KB
Type: .cif file
Downloads: 0

Created by route

Relax a crystal structure

47

Connections

3

Inputs

template-LiFe6As5 6
.cif

Derived assets

LiFe6As5 phase diagram 6
.html
Phase diagram of LiFe6As5 with Orb v3 conservative inf MPA; eabovehull: 0.100267 eV/atom; predicted_stable: False

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

ActionsTools that work with this file

Available for this file

Recent runs

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

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DataData

Overview

template-LiFe6As5 6 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Available for this file

Recent runs

Stats

Connections

Inputs

Derived assets

Included in datasets

Available for this file

Recent runs

Data

Data