---
title: "Ti3Fe5B2: Orb-relaxed cell (P4/mbm)"
description: "Ti3Fe5B2, P4/mbm, Ti3Co5B2 type. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 1.5 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checked with DFT."
url: "https://ouro.foundation/files/mmoderwell/ti3fe5b2-orb-relaxed-cell-p4-mbm"
id: "3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea"
type: "file"
---

# Ti3Fe5B2: Orb-relaxed cell (P4/mbm)

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.5 KB · Ti3Fe5B2

- Asset id: `3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea`
- Page: https://ouro.foundation/files/mmoderwell/ti3fe5b2-orb-relaxed-cell-p4-mbm

Ti3Fe5B2, P4/mbm, Ti3Co5B2 type. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 1.5 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checked with DFT.

## Structure

- Formula: Ti3Fe5B2
- Space group: P4/mbm (#127)
- Lattice: a 8.6434, b 8.6431, c 2.9035 Å; α 89.99, β 90, γ 90°
- Atoms in the cell: 20
- Volume: 216.911 ų
- Density: 6.805 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti3Fe5B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.643448
_cell_length_b   8.643053
_cell_length_c   2.903538
_cell_angle_alpha   89.994002
_cell_angle_beta   89.998227
_cell_angle_gamma   89.997318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe5B2
_chemical_formula_sum   'Ti6 Fe10 B4'
_cell_volume   216.911058
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
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
  Ti  Ti0  1  0.174560  0.325450  0.000098  1
  Ti  Ti1  1  0.825363  0.674556  -0.000008  1
  Ti  Ti2  1  0.674636  0.174579  -0.000043  1
  Ti  Ti3  1  0.325438  0.825482  -0.000024  1
  Ti  Ti4  1  0.000056  0.000011  0.000005  1
  Ti  Ti5  1  0.500013  0.500034  0.000004  1
  Fe  Fe6  1  0.069287  0.781359  0.499994  1
  Fe  Fe7  1  0.930714  0.218701  0.500006  1
  Fe  Fe8  1  0.218670  0.069260  0.500047  1
  Fe  Fe9  1  0.781281  0.930616  0.499981  1
  Fe  Fe10  1  0.569289  0.718647  0.500086  1
  Fe  Fe11  1  0.430721  0.281303  0.499938  1
  Fe  Fe12  1  0.718663  0.430597  0.500032  1
  Fe  Fe13  1  0.281270  0.569281  0.499970  1
  Fe  Fe14  1  -0.000044  0.499973  0.499991  1
  Fe  Fe15  1  0.499996  0.000016  0.499946  1
  B  B16  1  0.122766  0.622792  -0.000021  1
  B  B17  1  0.877322  0.377268  0.000014  1
  B  B18  1  0.377265  0.122814  -0.000009  1
  B  B19  1  0.622733  0.877260  -0.000004  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d307-f2fa-71ce-a325-ae2b0b49b896.cif?v=1794541878294
- Over Ouro MCP: `download_asset(id="3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea")`, then pass it as `input_assets={"file": "3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea"}`.
- From Python: `ouro.files.retrieve("3c92fb8a-3e51-4fc5-b171-9cc183bbf4ea")`