inJul 31

Fe2B (I4/mmm)

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Overview

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Fe2B relaxed with Prophet

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Supporting

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Fe2B DFT relaxed structure - 2x2x2 supercell.cif
Expand a crystal structure into a supercell

Structure

Formula: Fe₂B
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 2.481 Å2.481 Å8.386 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 51.63 Å³
Density: 7.88 g/cm³

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

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Structure

Formula: Fe₂B
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 2.481 Å2.481 Å8.386 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 51.63 Å³
Density: 7.88 g/cm³

Properties

Attribution

ARR license

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

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

Properties

Curie temperature

627 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Magnetic moment

0.39 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

0.52 TABACUS DFT
Magnetic moments

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

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Overview

Supporting

Fe2B (I4/mmm)

Overview

Supporting

Structure

Attribution

Connections

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Structure

Properties

Curie temperature

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Magnetic moment

Saturation magnetization

Connections

Linked from

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Data

Data