---
title: "Ti2MnFe5B2: Orb-relaxed cell (P4/mbm)"
description: "Ti2MnFe5B2, P4/mbm, Ti3Co5B2 type with Mn on 2a. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 0.0 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/ti2mnfe5b2-orb-relaxed-cell-p4-mbm"
id: "8f80282e-778c-459d-af6e-efec439ddbff"
type: "file"
---

# Ti2MnFe5B2: Orb-relaxed cell (P4/mbm)

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.6 KB · Ti2MnFe5B2

- Asset id: `8f80282e-778c-459d-af6e-efec439ddbff`
- Page: https://ouro.foundation/files/mmoderwell/ti2mnfe5b2-orb-relaxed-cell-p4-mbm

Ti2MnFe5B2, P4/mbm, Ti3Co5B2 type with Mn on 2a. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 0.0 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: Ti2MnFe5B2
- Space group: P4/mbm (#127)
- Lattice: a 8.5477, b 8.5466, c 2.8587 Å; α 89.99, β 90, γ 90°
- Atoms in the cell: 20
- Volume: 208.837 ų
- Density: 7.18 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2MnFe5B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.547698
_cell_length_b   8.546607
_cell_length_c   2.858680
_cell_angle_alpha   89.993756
_cell_angle_beta   89.998001
_cell_angle_gamma   89.996058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnFe5B2
_chemical_formula_sum   'Ti4 Mn2 Fe10 B4'
_cell_volume   208.837484
_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  0.174802  0.674734  -0.000117  1
  Ti  Ti1  1  0.825182  0.325326  -0.000100  1
  Ti  Ti2  1  0.325227  0.174658  -0.000025  1
  Ti  Ti3  1  0.674808  0.825270  0.000108  1
  Mn  Mn4  1  0.000078  0.000115  0.000095  1
  Mn  Mn5  1  0.500020  0.499996  -0.000017  1
  Fe  Fe6  1  0.069516  0.215042  0.499981  1
  Fe  Fe7  1  0.930464  0.784951  0.499994  1
  Fe  Fe8  1  0.784918  0.069539  0.500056  1
  Fe  Fe9  1  0.215112  0.930348  0.500004  1
  Fe  Fe10  1  0.569655  0.284992  0.500032  1
  Fe  Fe11  1  0.430426  0.715040  0.499959  1
  Fe  Fe12  1  0.284867  0.430445  0.499952  1
  Fe  Fe13  1  0.715078  0.569562  0.500071  1
  Fe  Fe14  1  0.000008  0.499984  0.500109  1
  Fe  Fe15  1  0.500026  -0.000013  0.500061  1
  B  B16  1  0.122884  0.376936  -0.000010  1
  B  B17  1  0.877028  0.622986  -0.000044  1
  B  B18  1  0.622861  0.123072  -0.000035  1
  B  B19  1  0.377038  0.877017  -0.000074  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d2b8-6cc4-793e-b99b-7a6569b81069.cif?v=1794536665827
- Over Ouro MCP: `download_asset(id="8f80282e-778c-459d-af6e-efec439ddbff")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="8f80282e-778c-459d-af6e-efec439ddbff")`, then pass it as `input_assets={"file": "8f80282e-778c-459d-af6e-efec439ddbff"}`.
- From Python: `ouro.files.retrieve("8f80282e-778c-459d-af6e-efec439ddbff")`