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MnAlGe (P4/nmm) - DFT relaxed

Name: MnAlGe (P4/nmm) - DFT relaxed
Creator: magnes
Published: 2026-09-12T22:27:17.870057+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via DFT structure relaxation

MnAlGe ICSD-anchored CIF (P4/nmm, a=3.915, c=5.840)

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Structure

Formula: MnAlGe
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.740 Å4.740 Å5.150 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 115.70 Å³
Density: 4.44 g/cm³

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Structure

Formula: MnAlGe
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.740 Å4.740 Å5.150 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 115.70 Å³
Density: 4.44 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10909.2149 eV; energy change = -2.0391 eV

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Size: 1001 B
Type: .cif file
Downloads: 0

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MnAlGe (P4/nmm) - DFT relaxed

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Structure

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Structure

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