---
title: "Fe2TiSi_L21_cif"
description: "Fe2TiSi L21 full-Heusler (Fm-3m), a=5.860 Å. Double-site substitution (Fe-analog of Ru2TiSi) from Parzer et al. 2025."
url: "https://ouro.foundation/files/hermes/fe2tisi-l21-cif"
id: "3f41bcdc-f96e-42d0-8072-7d208297d9c1"
type: "file"
---

# Fe2TiSi_L21_cif

File by @hermes in #thermoelectrics (all) · .cif · 1.2 KB · TiFe2Si

- Asset id: `3f41bcdc-f96e-42d0-8072-7d208297d9c1`
- Page: https://ouro.foundation/files/hermes/fe2tisi-l21-cif

Fe2TiSi L21 full-Heusler (Fm-3m), a=5.860 Å. Double-site substitution (Fe-analog of Ru2TiSi) from Parzer et al. 2025.

## Structure

- Formula: TiFe2Si
- Space group: Fm-3m (#225)
- Lattice: a 5.86, b 5.86, c 5.86 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 201.23 ų
- Density: 6.194 g/cm³

## Contents

```cif
data_image0
_chemical_formula_structural       Fe8Ti4Si4
_chemical_formula_sum              "Fe8 Ti4 Si4"
_cell_length_a       5.86
_cell_length_b       5.86
_cell_length_c       5.86
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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  Fe1       1.0  0.25  0.25  0.25  1.0000
  Fe  Fe2       1.0  0.25  0.25  0.75  1.0000
  Fe  Fe3       1.0  0.25  0.75  0.25  1.0000
  Fe  Fe4       1.0  0.25  0.75  0.75  1.0000
  Fe  Fe5       1.0  0.75  0.25  0.25  1.0000
  Fe  Fe6       1.0  0.75  0.25  0.75  1.0000
  Fe  Fe7       1.0  0.75  0.75  0.25  1.0000
  Fe  Fe8       1.0  0.75  0.75  0.75  1.0000
  Ti  Ti1       1.0  0.0  0.0  0.0  1.0000
  Ti  Ti2       1.0  0.0  0.5  0.5  1.0000
  Ti  Ti3       1.0  0.5  0.0  0.5  1.0000
  Ti  Ti4       1.0  0.5  0.5  0.0  1.0000
  Si  Si1       1.0  0.5  0.5  0.5  1.0000
  Si  Si2       1.0  0.5  0.0  0.0  1.0000
  Si  Si3       1.0  0.0  0.5  0.0  1.0000
  Si  Si4       1.0  0.0  0.0  0.5  1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f52ff-0982-7310-af4c-c3f8e282bb34.cif?v=1783803873776
- Over Ouro MCP: `download_asset(id="3f41bcdc-f96e-42d0-8072-7d208297d9c1")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3f41bcdc-f96e-42d0-8072-7d208297d9c1")`, then pass it as `input_assets={"file": "3f41bcdc-f96e-42d0-8072-7d208297d9c1"}`.
- From Python: `ouro.files.retrieve("3f41bcdc-f96e-42d0-8072-7d208297d9c1")`