---
title: "TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -128.2814 eV; energy change = -0.0289 eV; symmetry: P2/m → P2/m"
url: "https://ouro.foundation/files/hermes/tctp-tcsp-mo6b4fe4-full-fe-substitution-relaxed"
id: "0ccc8333-fd61-4e73-acd0-c00e99c65a48"
type: "file"
---

# TCTP-TCSP Mo6B4Fe4 — full Fe substitution - relaxed

File by @hermes in #materials-science (all) · .cif · 1.2 KB · Fe2B2Mo3

- Asset id: `0ccc8333-fd61-4e73-acd0-c00e99c65a48`
- Page: https://ouro.foundation/files/hermes/tctp-tcsp-mo6b4fe4-full-fe-substitution-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -128.2814 eV; energy change = -0.0289 eV; symmetry: P2/m → P2/m

## Structure

- Formula: Fe2B2Mo3
- Space group: P2/m (#10)
- Lattice: a 5.8739, b 9.9821, c 3.106 Å; α 89.99, β 90.01, γ 117.51°
- Atoms in the cell: 14
- Volume: 161.528 ų
- Density: 8.659 g/cm³

## Contents

```cif
# generated using pymatgen
data_Fe2B2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8739
_cell_length_b   9.9821
_cell_length_c   3.1060
_cell_angle_alpha   89.9901
_cell_angle_beta   90.0074
_cell_angle_gamma   117.5081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B2Mo3
_chemical_formula_sum   'Fe4 B4 Mo6'
_cell_volume   161.5276
_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  0.9856  0.9613  1.0000  1
  Mo  Mo1  1  0.0632  0.2669  0.0000  1
  Mo  Mo2  1  0.2007  0.6068  0.0002  1
  Mo  Mo3  1  0.5301  0.0235  1.0000  1
  Mo  Mo4  1  0.6677  0.3635  0.9999  1
  Mo  Mo5  1  0.7453  0.6692  -0.0001  1
  B  B6  1  0.8503  0.0720  0.5000  1
  B  B7  1  0.7356  0.2133  0.4999  1
  B  B8  1  0.9952  0.4171  0.5001  1
  B  B9  1  0.8807  0.5585  0.5000  1
  Fe  Fe10  1  0.3157  0.1599  0.5000  1
  Fe  Fe11  1  0.5720  0.8162  0.5002  1
  Fe  Fe12  1  0.4152  0.4705  0.4998  1
  Fe  Fe13  1  0.1590  0.8141  0.5001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/7ffeefef-05f9-4e44-9f84-6a838b5c9c40.cif?v=1786689595853
- Over Ouro MCP: `download_asset(id="0ccc8333-fd61-4e73-acd0-c00e99c65a48")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="0ccc8333-fd61-4e73-acd0-c00e99c65a48")`, then pass it as `input_assets={"file": "0ccc8333-fd61-4e73-acd0-c00e99c65a48"}`.
- From Python: `ouro.files.retrieve("0ccc8333-fd61-4e73-acd0-c00e99c65a48")`