---
title: "Fe6P2B: Fe2P-type cell with B on 1b (P-62m), DFT-relaxed"
description: "The Fe2P structure with boron on the 1b site and phosphorus on 2c. The same cell is in Alexandria (agm041963190, CC-BY-4.0); this copy was rebuilt and relaxed with PBE (ABACUS, DZP, k-spacing 0.2) on Ouro. K1 +1.46 MJ/m3 with the easy axis along c, 1.41 T. 66 meV/atom above the Orb hull against Fe2B"
url: "https://ouro.foundation/files/mmoderwell/fe6p2b-fe2p-type-cell-with-b-on-1b-p-62m-dft-relaxed"
id: "9345eb30-21c9-47a1-8f5a-e2109139037e"
type: "file"
---

# Fe6P2B: Fe2P-type cell with B on 1b (P-62m), DFT-relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.6 KB · Fe6BP2

- Asset id: `9345eb30-21c9-47a1-8f5a-e2109139037e`
- Page: https://ouro.foundation/files/mmoderwell/fe6p2b-fe2p-type-cell-with-b-on-1b-p-62m-dft-relaxed

The Fe2P structure with boron on the 1b site and phosphorus on 2c. The same cell is in Alexandria (agm041963190, CC-BY-4.0); this copy was rebuilt and relaxed with PBE (ABACUS, DZP, k-spacing 0.2) on Ouro. K1 +1.46 MJ/m3 with the easy axis along c, 1.41 T. 66 meV/atom above the Orb hull against Fe2B + Fe2P: not a stable compound.

## Structure

- Formula: Fe6BP2
- Space group: P-62m (#189)
- Lattice: a 3.1136, b 5.9619, c 5.9644 Å; α 119.99, β 90, γ 90°
- Atoms in the cell: 9
- Volume: 95.896 ų
- Density: 7.062 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe6BP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11363865
_cell_length_b   5.96193749
_cell_length_c   5.96436849
_cell_angle_alpha   119.98911885
_cell_angle_beta   89.99944431
_cell_angle_gamma   90.00035134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6BP2
_chemical_formula_sum   'Fe6 B1 P2'
_cell_volume   95.89552358
_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
  B  0.0
  P  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  0.00000603  0.24431728  0.00002565  1.0
  Fe  Fe1  1  0.00003654  0.99994739  0.24498098  1.0
  Fe  Fe2  1  0.49997457  0.61641298  0.99957578  1.0
  Fe  Fe3  1  0.49999715  0.00119808  0.61860099  1.0
  Fe  Fe4  1  0.00001376  0.75515767  0.75517848  1.0
  Fe  Fe5  1  0.49998034  0.38305744  0.38161405  1.0
  B  B6  1  0.50002293  0.99941228  0.00019452  1.0
  P  P7  1  0.99998414  0.66718344  0.33361477  1.0
  P  P8  1  0.99998438  0.33333333  0.66621431  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  1.76600000
  Fe1  0.00000000  0.00000000  1.73020000
  Fe2  0.00000000  0.00000000  2.34810000
  Fe3  0.00000000  0.00000000  2.34450000
  Fe4  0.00000000  0.00000000  1.73910000
  Fe5  0.00000000  0.00000000  2.34510000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d86a-7ac4-762e-aeef-694ced3a12a1.cif?v=1794632220965
- Over Ouro MCP: `download_asset(id="9345eb30-21c9-47a1-8f5a-e2109139037e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="9345eb30-21c9-47a1-8f5a-e2109139037e")`, then pass it as `input_assets={"file": "9345eb30-21c9-47a1-8f5a-e2109139037e"}`.
- From Python: `ouro.files.retrieve("9345eb30-21c9-47a1-8f5a-e2109139037e")`