---
title: "TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -129.8532 eV; energy change = -0.0164 eV; symmetry: P2/m → P2/m"
url: "https://ouro.foundation/files/hermes/tctp-tcsp-mo6b4mn2fe2-fe-substitution-at-243-a-mn-mn-pair-relaxed"
id: "32840d65-ffa6-4985-b68d-f390161ec4b1"
type: "file"
---

# TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed

File by @hermes in #materials-science (all) · .cif · 1.2 KB · MnFeB2Mo3

- Asset id: `32840d65-ffa6-4985-b68d-f390161ec4b1`
- Page: https://ouro.foundation/files/hermes/tctp-tcsp-mo6b4mn2fe2-fe-substitution-at-243-a-mn-mn-pair-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -129.8532 eV; energy change = -0.0164 eV; symmetry: P2/m → P2/m

## Structure

- Formula: MnFeB2Mo3
- Space group: P2/m (#10)
- Lattice: a 5.8821, b 10.0035, c 3.1066 Å; α 89.99, β 90.01, γ 117.69°
- Atoms in the cell: 14
- Volume: 161.854 ų
- Density: 8.623 g/cm³

## Contents

```cif
# generated using pymatgen
data_MnFeB2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8821
_cell_length_b   10.0035
_cell_length_c   3.1066
_cell_angle_alpha   89.9874
_cell_angle_beta   90.0116
_cell_angle_gamma   117.6954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeB2Mo3
_chemical_formula_sum   'Mn2 Fe2 B4 Mo6'
_cell_volume   161.8554
_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
  Mo  Mo0  1  0.9851  0.9613  1.0001  1
  Mo  Mo1  1  0.0640  0.2684  0.0001  1
  Mo  Mo2  1  0.1985  0.6064  0.0002  1
  Mo  Mo3  1  0.5323  0.0239  1.0000  1
  Mo  Mo4  1  0.6668  0.3619  0.9999  1
  Mo  Mo5  1  0.7457  0.6691  -0.0001  1
  B  B6  1  0.8532  0.0731  0.5001  1
  B  B7  1  0.7345  0.2127  0.5000  1
  B  B8  1  0.9963  0.4177  0.5001  1
  B  B9  1  0.8779  0.5573  0.5000  1
  Mn  Mn10  1  0.3113  0.1577  0.4998  1
  Fe  Fe11  1  0.5707  0.8149  0.5002  1
  Mn  Mn12  1  0.4197  0.4726  0.4997  1
  Fe  Fe13  1  0.1604  0.8155  0.5001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/9b1dfd84-a33a-49a4-af16-228653f66a72.cif?v=1786689590800
- Over Ouro MCP: `download_asset(id="32840d65-ffa6-4985-b68d-f390161ec4b1")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="32840d65-ffa6-4985-b68d-f390161ec4b1")`, then pass it as `input_assets={"file": "32840d65-ffa6-4985-b68d-f390161ec4b1"}`.
- From Python: `ouro.files.retrieve("32840d65-ffa6-4985-b68d-f390161ec4b1")`