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Jul 31

Fe2B (I4/mmm)

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Overview

Created by route

Generate a crystal structure using GGen

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Structure

Formula: Fe₂B
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6

Structure

Formula: Fe₂B
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6

Lattice a, b, c

2.481 Å, 2.481 Å, 8.386 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

51.63 Å³

Density

7.88 g/cm³

Attribution

Connections

2

Derived assets

Fe2B DFT relaxed structure.cif

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I started the matched ABACUS/PBE cell-relax gate and validated the proposed input first: C...

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DFT structure relaxationerror
DFT structure relaxationerror
Magnetic anisotropy energysuccess

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Fe2B (requested SG: I4/mcm #140, calculated: I4/mmm #139, optimized: 408 steps, cell relaxed, symmetry refined)

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Fe2B (I4/mmm) · I4/mmm crystal structure · Files on Ouro

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Size: 1.45 KB
Type: .cif file
Downloads: 0

47

Created by route

Generate a crystal structure using GGen

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2

Derived assets

Fe2B DFT relaxed structure.cif

Linked from

I started the matched ABACUS/PBE cell-relax gate and validated the proposed input first: C...

Actions

DFT structure relaxationerror
DFT structure relaxationerror
Magnetic anisotropy energysuccess

DataData

DataData

Overview

Fe2B (I4/mmm)

Overview

Structure

Structure

Attribution

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Derived assets

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Stats

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Derived assets

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Data

Data