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Overview

Version of · via DFT structure relaxation

MnBi NiAs-type known-geometry control (exp a=4.5335, c=6.1141 A, P6_3/mmc)

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

inSep 12

MnBi (P6_3/mmc) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

MnBi NiAs-type known-geometry control (exp a=4.5335, c=6.1141 A, 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: 4.318 Å4.318 Å6.159 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.46 Å³
Density: 8.81 g/cm³

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.318 Å4.318 Å6.159 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.46 Å³
Density: 8.81 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.1309 eV; energy change = -0.1580 eV

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

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Overview

MnBi (P6_3/mmc) - DFT relaxed

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Structure

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Structure

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