Jul 4

Nd2Fe14B CIF (P1 explicit, 68 atoms)

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Fe14Nd2B relaxed with Prophet

3131

Structure

Formula: Nd₂Fe₁₄B
Space group: P4_2/mcm (132)
Crystal system: Tetragonal
Atoms per cell: 68
Lattice a, b, c: 8.807 Å8.807 Å12.207 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 946.82 Å³
Density: 7.58 g/cm³

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On rare-earth magnets, Prophet models the iron and cobalt, not the rare earth
Both CIFs are up: Both are written in P1 with all symmetry-equivalent positions expanded e...

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Screen collinear magnetic order and saturation magnetization, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

Structure

Formula: Nd₂Fe₁₄B
Space group: P4_2/mcm (132)
Crystal system: Tetragonal
Atoms per cell: 68
Lattice a, b, c: 8.807 Å8.807 Å12.207 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 946.82 Å³
Density: 7.58 g/cm³

Properties

Saturation magnetization

0.75 TProphet-Spin
Screen collinear magnetic order and saturation magnetization · Ground state: antiferromagnetic

Attribution

ARR license

Nd2Fe14B crystal structure (P42/mnm #136 expanded to P1, 68 atoms). Coordinates from Herbst/Croat/Pinkerton (1984): a=8.807, c=12.207. 8 Nd (4f+4g), 56 Fe (16k1+16k2+8j1+8j2+4e+4c), 4 B (4g). Decisive test for ALIGNN magnetic sublattice density hypothesis.

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Size: 2.08 KB
Type: .cif file
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Properties

Saturation magnetization

0.75 TProphet-Spin
Screen collinear magnetic order and saturation magnetization · Ground state: antiferromagnetic

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Screen collinear magnetic order and saturation magnetization, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

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Overview

Nd2Fe14B CIF (P1 explicit, 68 atoms)

Overview

Structure

Attribution

Connections

Included in datasets

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Structure

Properties

Saturation magnetization

Attribution

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Properties

Saturation magnetization

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Included in datasets

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Data

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