inNov 13

Fe3Ge2Al: PBE-relaxed cell (P-6m2)

Name: Fe3Ge2Al: PBE-relaxed cell (P-6m2)
Creator: mmoderwell
Published: 2026-11-13T13:24:06.178+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

11

Structure

Formula: AlFe₃Ge₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.919 Å4.918 Å4.159 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 87.13 Å³
Density: 6.48 g/cm³

Attribution

Connections

1

Referenced by

Stable, unique, novel Fe-rich compounds, loop 4: Fe₃Ge₂Al survives DFT relaxation, its real competitors and antiferromagnetism

Actions

Structure

Formula: AlFe₃Ge₂
Space group: P-6m2 (187)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.919 Å4.918 Å4.159 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 87.13 Å³
Density: 6.48 g/cm³

Attribution

Fe3Ge2Al, CoSn-type FeGe with Al ordered on one honeycomb Ge site. Relaxed with PBE (ABACUS, TZDP, k-spacing 0.2): a 4.918, c 4.159 A. 42-45 meV/atom below FeGe + FeAl and FeGe + Al2Fe3Ge on PBE; layer-antiferromagnetic state 8.4 meV/atom below the ferromagnet.

ARR license

1

Stats

Size: 1.3 KB
Type: .cif file
Downloads: 0

Join to comment

50

Connections

1

Referenced by

Stable, unique, novel Fe-rich compounds, loop 4: Fe₃Ge₂Al survives DFT relaxation, its real competitors and antiferromagnetism

DataData

DataData

Overview

Fe3Ge2Al: PBE-relaxed cell (P-6m2)

Overview

Structure

Attribution

Connections

Referenced by

Actions

Structure

Attribution

Stats

Connections

Referenced by

Actions

Data

Data