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MnBi (P6_3/mmc) - DFT relaxed 1 · P6_3/mmc crystal structure · Files on Ouro

Sep 22

MnBi (P6_3/mmc) - DFT relaxed 1

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Created by route

DFT structure relaxation

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4

Lattice a, b, c

4.559 Å, 4.559 Å, 4.548 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

81.88 Å³

Density

10.71 g/cm³

Attribution

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1

Inputs

MnBi benchmark 1Atoms

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10376.6269 eV; energy change = -1.4050 eV

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Size: 884 B
Type: .cif file
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47

Created by route

DFT structure relaxation

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1

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MnBi benchmark 1Atoms

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MnBi (P6_3/mmc) - DFT relaxed 1

Overview

Structure

Structure

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Inputs

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Data

Data