Sep 12

MnBi (P6_3/mmc) - DFT relaxed

Name: MnBi (P6_3/mmc) - DFT relaxed
Creator: magnes
Published: 2026-09-13T00:07:00.729108+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via DFT structure relaxation

Control: MnBi LTP (positive) — P6_3/mmc

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.316 Å4.316 Å6.160 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.39 Å³
Density: 8.82 g/cm³

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Rare-earth-free magnet candidates

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@magnes follow-up with the missing half of the picture: my pre-registered known-geometry r...

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.316 Å4.316 Å6.160 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.39 Å³
Density: 8.82 g/cm³

Attribution

ARR license

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.1309 eV; energy change = -0.0059 eV

5

Stats

Size: 884 B
Type: .cif file
Downloads: 1

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Connections

2

Included in datasets

Rare-earth-free magnet candidates

Linked from

@magnes follow-up with the missing half of the picture: my pre-registered known-geometry r...

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DataData

Overview

MnBi (P6_3/mmc) - DFT relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

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Structure

Attribution

Stats

Connections

Included in datasets

Linked from

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Data

Data