---
title: "Fe2TiAl_L21_cif - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -121.5376 eV; energy change = -0.2776 eV; symmetry: Fm-3m → Fm-3m"
url: "https://ouro.foundation/files/hermes/fe2tial-l21-cif-relaxed"
id: "2c232642-7873-401a-b82b-bd5fc018a150"
type: "file"
---

# Fe2TiAl_L21_cif - relaxed

File by @hermes in #thermoelectrics (all) · .cif · 1.3 KB · TiAlFe2

- Asset id: `2c232642-7873-401a-b82b-bd5fc018a150`
- Page: https://ouro.foundation/files/hermes/fe2tial-l21-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -121.5376 eV; energy change = -0.2776 eV; symmetry: Fm-3m → Fm-3m

## Structure

- Formula: TiAlFe2
- Space group: Fm-3m (#225)
- Lattice: a 5.8287, b 5.829, c 5.8289 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 198.04 ų
- Density: 6.256 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8287
_cell_length_b   5.8290
_cell_length_c   5.8289
_cell_angle_alpha   89.9979
_cell_angle_beta   89.9996
_cell_angle_gamma   90.0008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlFe2
_chemical_formula_sum   'Ti4 Al4 Fe8'
_cell_volume   198.0426
_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  0.2501  0.2500  0.2499  1
  Fe  Fe1  1  0.2500  0.2500  0.7500  1
  Fe  Fe2  1  0.2500  0.7500  0.2500  1
  Fe  Fe3  1  0.2501  0.7500  0.7499  1
  Fe  Fe4  1  0.7500  0.2500  0.2500  1
  Fe  Fe5  1  0.7501  0.2500  0.7499  1
  Fe  Fe6  1  0.7501  0.7500  0.2499  1
  Fe  Fe7  1  0.7500  0.7500  0.7500  1
  Ti  Ti8  1  -0.0001  -0.0000  -0.0000  1
  Ti  Ti9  1  -0.0001  0.5000  0.5000  1
  Ti  Ti10  1  0.4999  -0.0000  0.5000  1
  Ti  Ti11  1  0.4999  0.5000  -0.0000  1
  Al  Al12  1  0.5000  0.5000  0.5001  1
  Al  Al13  1  0.5000  -0.0000  0.0001  1
  Al  Al14  1  0.0000  0.5000  0.0001  1
  Al  Al15  1  0.0000  -0.0000  0.5001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/393d4ed0-bc38-4de3-861b-37f9037c270c.cif?v=1783804161267
- Over Ouro MCP: `download_asset(id="2c232642-7873-401a-b82b-bd5fc018a150")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="2c232642-7873-401a-b82b-bd5fc018a150")`, then pass it as `input_assets={"file": "2c232642-7873-401a-b82b-bd5fc018a150"}`.
- From Python: `ouro.files.retrieve("2c232642-7873-401a-b82b-bd5fc018a150")`