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MnBi (benchmark)

Name: MnBi (benchmark)
Creator: mmoderwell
Published: 2026-07-13T12:56:46.959+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Latest of 2 versions

MnBi (benchmark) - relaxed 1

2020

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.320 Å4.320 Å5.745 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 92.84 Å³
Density: 9.44 g/cm³

Attribution

Derived

1

Results

1

MnBi phase diagram 2.html
Calculate energy above the convex hull

Connections

4

Included in datasets

Linked from

MnBi through four ML models: ALIGNN says it shouldn't exist, but both interatomic potentials hold the symmetry
Ouro DFT on known magnets: Ms and MAE vs experiment

Actions

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.320 Å4.320 Å5.745 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 92.84 Å³
Density: 9.44 g/cm³

Properties

Saturation magnetization

0.89 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

NiAs-type MnBi (4 atoms) for DFT magnet benchmark

20

Stats

Size: 869 B
Type: .cif file
Downloads: 0

Properties

Saturation magnetization

0.89 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

4

DataData

DataData

Overview

Derived

Results

MnBi (benchmark)

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Linked from

Actions

Structure

Properties

Saturation magnetization

Attribution

Stats

Properties

Saturation magnetization

Connections

Included in datasets

Linked from

Actions

Data

Data