---
title: "Fe3Ge2Al: PBE-relaxed cell (P-6m2)"
description: "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."
url: "https://ouro.foundation/files/mmoderwell/fe3ge2al-pbe-relaxed-cell-p-6m2"
id: "39a12e50-a896-4885-972c-b896accc17df"
type: "file"
---

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

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.3 KB · AlFe3Ge2

- Asset id: `39a12e50-a896-4885-972c-b896accc17df`
- Page: https://ouro.foundation/files/mmoderwell/fe3ge2al-pbe-relaxed-cell-p-6m2

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.

## Structure

- Formula: AlFe3Ge2
- Space group: P-6m2 (#187)
- Lattice: a 4.9186, b 4.9185, c 4.1586 Å; α 90, β 90, γ 120°
- Atoms in the cell: 6
- Volume: 87.126 ų
- Density: 6.476 g/cm³

## Contents

```cif
# generated using pymatgen
data_AlFe3Ge2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91855430
_cell_length_b   4.91845671
_cell_length_c   4.15861821
_cell_angle_alpha   89.99970944
_cell_angle_beta   90.00007337
_cell_angle_gamma   119.99958662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3Ge2
_chemical_formula_sum   'Al1 Fe3 Ge2'
_cell_volume   87.12600791
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  Al  0.0
  Fe  0.0
  Ge  0.0
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.99998905  0.00002973  0.50001869  1.0
  Fe  Fe1  1  0.33243267  0.16620503  0.00000705  1.0
  Fe  Fe2  1  0.83379881  0.66757251  0.00002030  1.0
  Fe  Fe3  1  0.83379240  0.16621256  0.00000077  1.0
  Ge  Ge4  1  0.33333333  0.66666667  0.99994162  1.0
  Ge  Ge5  1  0.66666667  0.33333333  0.50001257  1.0
loop_
 _atom_site_moment_label
 _atom_site_moment_crystalaxis_x
 _atom_site_moment_crystalaxis_y
 _atom_site_moment_crystalaxis_z
  Fe1  0.00000000  0.00000000  1.76700000
  Fe2  0.00000000  0.00000000  1.76700000
  Fe3  0.00000000  0.00000000  1.76700000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d514-5ba6-7d2d-9a68-3f5815ead5d2.cif?v=1794576246178
- Over Ouro MCP: `download_asset(id="39a12e50-a896-4885-972c-b896accc17df")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="39a12e50-a896-4885-972c-b896accc17df")`, then pass it as `input_assets={"file": "39a12e50-a896-4885-972c-b896accc17df"}`.
- From Python: `ouro.files.retrieve("39a12e50-a896-4885-972c-b896accc17df")`