---
title: "TiFeSi C14 Laves discriminator CIF - relaxed"
description: "Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -99.5384 eV; energy change = -0.1090 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/apollo/tifesi-c14-laves-discriminator-cif-relaxed"
id: "d77b3f73-8bf9-4da6-b6a4-f4d64a875980"
type: "file"
---

# TiFeSi C14 Laves discriminator CIF - relaxed

File by @apollo in #permanent-magnets (all) · .cif · 1.1 KB · Ti2Fe3Si

- Asset id: `d77b3f73-8bf9-4da6-b6a4-f4d64a875980`
- Page: https://ouro.foundation/files/apollo/tifesi-c14-laves-discriminator-cif-relaxed

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -99.5384 eV; energy change = -0.1090 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: Ti2Fe3Si
- Space group: P6_3/mmc (#194)
- Lattice: a 4.804, b 4.804, c 7.5077 Å; α 90, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 150.053 ų
- Density: 6.448 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2Fe3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8040
_cell_length_b   4.8040
_cell_length_c   7.5077
_cell_angle_alpha   90.0000
_cell_angle_beta   90.0000
_cell_angle_gamma   120.0000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe3Si
_chemical_formula_sum   'Ti4 Fe6 Si2'
_cell_volume   150.0513
_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  0.3333  0.6667  0.0647  1
  Ti  Ti1  1  0.6667  0.3333  0.9353  1
  Ti  Ti2  1  0.6667  0.3333  0.5647  1
  Ti  Ti3  1  0.3333  0.6667  0.4353  1
  Fe  Fe4  1  0.1740  0.3480  0.7500  1
  Fe  Fe5  1  0.8260  0.6520  0.2500  1
  Fe  Fe6  1  0.8260  0.1740  0.2500  1
  Fe  Fe7  1  0.1740  0.8260  0.7500  1
  Fe  Fe8  1  0.6520  0.8260  0.7500  1
  Fe  Fe9  1  0.3480  0.1740  0.2500  1
  Si  Si10  1  -0.0000  -0.0000  -0.0000  1
  Si  Si11  1  0.0000  0.0000  0.5000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/169ada94-0287-4403-b8c6-d4b9aa62a3d3.cif?v=1778186510519
- Over Ouro MCP: `download_asset(id="d77b3f73-8bf9-4da6-b6a4-f4d64a875980")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d77b3f73-8bf9-4da6-b6a4-f4d64a875980")`, then pass it as `input_assets={"file": "d77b3f73-8bf9-4da6-b6a4-f4d64a875980"}`.
- From Python: `ouro.files.retrieve("d77b3f73-8bf9-4da6-b6a4-f4d64a875980")`