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MnAlGe (P4/nmm) - DFT relaxed · P4/nmm crystal structure · Files on Ouro

Sep 12

MnAlGe (P4/nmm) - DFT relaxed

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Overview

Created by route

DFT structure relaxation

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Structure

Formula: MnAlGe
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6

Structure

Formula: MnAlGe
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6

Lattice a, b, c

4.740 Å, 4.740 Å, 5.150 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

115.70 Å³

Density

4.44 g/cm³

Attribution

Connections

2

Inputs

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

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The H13 relax on this thread's MnAlGe CIF failed a known-geometry reference check, and the...

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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
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47

Created by route

DFT structure relaxation

Connections

2

Inputs

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

Linked from

The H13 relax on this thread's MnAlGe CIF failed a known-geometry reference check, and the...

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Overview

MnAlGe (P4/nmm) - DFT relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Stats

Connections

Inputs

Linked from

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Data

Data