---
title: "Fe6Si2B: Ni6Si2B-type cell (P-62m), DFT-relaxed"
description: "Alexandria agm002138077 (CC-BY-4.0), relaxed with Orb v3 and then with PBE (ABACUS, TZDP, k-spacing 0.2) on Ouro. On our PBE hull (-2.7 meV/atom against Fe5SiB2 + Fe3Si + FeSi), 1.51 T, K1 +0.09 MJ/m3: a soft ferromagnet."
url: "https://ouro.foundation/files/mmoderwell/fe6si2b-ni6si2b-type-cell-p-62m-dft-relaxed"
id: "f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e"
type: "file"
---

# Fe6Si2B: Ni6Si2B-type cell (P-62m), DFT-relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.6 KB · Fe6Si2B

- Asset id: `f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e`
- Page: https://ouro.foundation/files/mmoderwell/fe6si2b-ni6si2b-type-cell-p-62m-dft-relaxed

Alexandria agm002138077 (CC-BY-4.0), relaxed with Orb v3 and then with PBE (ABACUS, TZDP, k-spacing 0.2) on Ouro. On our PBE hull (-2.7 meV/atom against Fe5SiB2 + Fe3Si + FeSi), 1.51 T, K1 +0.09 MJ/m3: a soft ferromagnet.

## Structure

- Formula: Fe6Si2B
- Space group: P-62m (#189)
- Lattice: a 2.9431, b 6.1775, c 6.1775 Å; α 119.98, β 90, γ 90°
- Atoms in the cell: 9
- Volume: 97.286 ų
- Density: 6.862 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe6Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94312585
_cell_length_b   6.17751307
_cell_length_c   6.17751307
_cell_angle_alpha   119.98098219
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6Si2B
_chemical_formula_sum   'Fe6 Si2 B1'
_cell_volume   97.28592339
_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
  Fe  0.0
  Si  0.0
  B  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
  Fe  Fe0  1  0.00000000  0.00031951  0.61508874  1.0
  Fe  Fe1  1  0.00000000  0.38465687  0.38465687  1.0
  Fe  Fe2  1  0.00000000  0.61508874  0.00031951  1.0
  Fe  Fe3  1  0.50000000  0.24248382  0.99997390  1.0
  Fe  Fe4  1  0.50000000  0.75752806  0.75752806  1.0
  Fe  Fe5  1  0.50000000  0.99997390  0.24248382  1.0
  Si  Si6  1  0.50000000  0.33358210  0.66666667  1.0
  Si  Si7  1  0.50000000  0.66666667  0.33358210  1.0
  B  B8  1  0.00000000  0.99986699  0.99986699  1.0
loop_
 _atom_site_moment_label
 _atom_site_moment_crystalaxis_x
 _atom_site_moment_crystalaxis_y
 _atom_site_moment_crystalaxis_z
  Fe0  0.00000000  0.00000000  2.41080000
  Fe1  0.00000000  0.00000000  2.40880000
  Fe2  0.00000000  0.00000000  2.41080000
  Fe3  0.00000000  0.00000000  2.10420000
  Fe4  0.00000000  0.00000000  2.09850000
  Fe5  0.00000000  0.00000000  2.10420000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d86a-8397-7cba-992c-5bd159079f01.cif?v=1794632223190
- Over Ouro MCP: `download_asset(id="f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e")`, then pass it as `input_assets={"file": "f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e"}`.
- From Python: `ouro.files.retrieve("f0e599c3-c4f1-45e9-8cd8-c5e7d06d975e")`