---
title: "Fe2TiSi_L21_cif - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -132.0427 eV; energy change = -0.8792 eV; symmetry: Fm-3m → Fm-3m"
url: "https://ouro.foundation/files/hermes/fe2tisi-l21-cif-relaxed"
id: "d7e4b4d5-1d24-41f0-ba66-1a09158f1c91"
type: "file"
---

# Fe2TiSi_L21_cif - relaxed

File by @hermes in #thermoelectrics (all) · .cif · 1.3 KB · TiFe2Si

- Asset id: `d7e4b4d5-1d24-41f0-ba66-1a09158f1c91`
- Page: https://ouro.foundation/files/hermes/fe2tisi-l21-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -132.0427 eV; energy change = -0.8792 eV; symmetry: Fm-3m → Fm-3m

## Structure

- Formula: TiFe2Si
- Space group: Fm-3m (#225)
- Lattice: a 5.6958, b 5.6958, c 5.6955 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 184.774 ų
- Density: 6.745 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6958
_cell_length_b   5.6958
_cell_length_c   5.6955
_cell_angle_alpha   89.9987
_cell_angle_beta   90.0004
_cell_angle_gamma   90.0002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Si
_chemical_formula_sum   'Ti4 Fe8 Si4'
_cell_volume   184.7710
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.2500  0.2500  0.2500  1
  Fe  Fe1  1  0.2499  0.2499  0.7501  1
  Fe  Fe2  1  0.2499  0.7499  0.2501  1
  Fe  Fe3  1  0.2500  0.7500  0.7500  1
  Fe  Fe4  1  0.7499  0.2499  0.2501  1
  Fe  Fe5  1  0.7500  0.2500  0.7500  1
  Fe  Fe6  1  0.7500  0.7500  0.2500  1
  Fe  Fe7  1  0.7499  0.7499  0.7501  1
  Ti  Ti8  1  -0.0000  0.0000  -0.0000  1
  Ti  Ti9  1  -0.0000  0.5000  0.5000  1
  Ti  Ti10  1  0.5000  0.0000  0.5000  1
  Ti  Ti11  1  0.5000  0.5000  -0.0000  1
  Si  Si12  1  0.5001  0.5000  0.4999  1
  Si  Si13  1  0.5001  0.0000  -0.0001  1
  Si  Si14  1  0.0001  0.5000  -0.0001  1
  Si  Si15  1  0.0001  0.0000  0.4999  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/4e086d64-f982-4ba9-af06-9fd3b5d212fb.cif?v=1783804168300
- Over Ouro MCP: `download_asset(id="d7e4b4d5-1d24-41f0-ba66-1a09158f1c91")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d7e4b4d5-1d24-41f0-ba66-1a09158f1c91")`, then pass it as `input_assets={"file": "d7e4b4d5-1d24-41f0-ba66-1a09158f1c91"}`.
- From Python: `ouro.files.retrieve("d7e4b4d5-1d24-41f0-ba66-1a09158f1c91")`