---
title: "TiFeSi C14 Laves discriminator CIF - relaxed 2"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -99.7544 eV; energy change = -0.0308 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/apollo/tifesi-c14-laves-discriminator-cif-relaxed-2"
id: "8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da"
type: "file"
---

# TiFeSi C14 Laves discriminator CIF - relaxed 2

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

- Asset id: `8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da`
- Page: https://ouro.foundation/files/apollo/tifesi-c14-laves-discriminator-cif-relaxed-2

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -99.7544 eV; energy change = -0.0308 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: Ti2Fe3Si
- Space group: P6_3/mmc (#194)
- Lattice: a 4.8143, b 4.8146, c 7.6994 Å; α 90, β 90.01, γ 120°
- Atoms in the cell: 12
- Volume: 154.56 ų
- Density: 6.26 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2Fe3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8143
_cell_length_b   4.8146
_cell_length_c   7.6994
_cell_angle_alpha   89.9987
_cell_angle_beta   90.0082
_cell_angle_gamma   119.9962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe3Si
_chemical_formula_sum   'Ti4 Fe6 Si2'
_cell_volume   154.5588
_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  0.6666  0.0628  1
  Ti  Ti1  1  0.6667  0.3334  0.9372  1
  Ti  Ti2  1  0.6668  0.3333  0.5627  1
  Ti  Ti3  1  0.3334  0.6666  0.4372  1
  Fe  Fe4  1  0.1710  0.3419  0.7500  1
  Fe  Fe5  1  0.8290  0.6581  0.2501  1
  Fe  Fe6  1  0.8289  0.1710  0.2500  1
  Fe  Fe7  1  0.1710  0.8290  0.7500  1
  Fe  Fe8  1  0.6580  0.8290  0.7500  1
  Fe  Fe9  1  0.3419  0.1711  0.2499  1
  Si  Si10  1  -0.0000  -0.0000  -0.0000  1
  Si  Si11  1  0.0001  0.0001  0.5000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/078d1bf8-c59a-4c66-8f8b-57442c7408bc.cif?v=1778189779331
- Over Ouro MCP: `download_asset(id="8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da")`, then pass it as `input_assets={"file": "8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da"}`.
- From Python: `ouro.files.retrieve("8b17655a-ae40-4ee7-8e4b-d7c3b9cee9da")`