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template-FeAs2 1 - relaxed · I4/mcm crystal structure · Files on Ouro

Jun 29

template-FeAs2 1 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: FeAs₂
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6

Structure

Formula: FeAs₂
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6

Lattice a, b, c

4.868 Å, 4.867 Å, 4.867 Å

Angles α, β, γ

108.19°, 108.19°, 112.07°

Volume

88.64 Å³

Density

7.71 g/cm³

Attribution

Connections

4

Inputs

template-FeAs2 1.cif

Derived assets

FeAs2 phase diagram 1.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 = -35.2602 eV; energy change = -2.1501 eV; symmetry: I4/mcm → I4/mcm

ARR license

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Stats

Size: 871 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

47

Connections

4

Inputs

template-FeAs2 1.cif

Derived assets

FeAs2 phase diagram 1.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

DataData

DataData

Overview

template-FeAs2 1 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data