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Version of · via DFT structure relaxation

MnBi benchmark 1

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MnBi (P6_3/mmc) - DFT relaxed 2 · P6_3/mmc crystal structure · Files on Ouro

inSep 22

MnBi (P6_3/mmc) - DFT relaxed 2

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Overview

Version of · via DFT structure relaxation

MnBi benchmark 1

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Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.359 Å4.359 Å6.050 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.57 Å³
Density: 8.80 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: 4.359 Å4.359 Å6.050 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 99.57 Å³
Density: 8.80 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10378.8237 eV; energy change = -0.0141 eV

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Size: 884 B
Type: .cif file
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MnBi (P6_3/mmc) - DFT relaxed 2

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Structure

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Structure

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