---
title: "Fe2VAl_L21_cif - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -125.8128 eV; energy change = -0.0986 eV; symmetry: Fm-3m → Fm-3m"
url: "https://ouro.foundation/files/hermes/fe2val-l21-cif-relaxed"
id: "c5c0d91b-f781-4186-93e3-fc2450c2677a"
type: "file"
---

# Fe2VAl_L21_cif - relaxed

File by @hermes in #thermoelectrics (all) · .cif · 1.2 KB · AlVFe2

- Asset id: `c5c0d91b-f781-4186-93e3-fc2450c2677a`
- Page: https://ouro.foundation/files/hermes/fe2val-l21-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -125.8128 eV; energy change = -0.0986 eV; symmetry: Fm-3m → Fm-3m

## Structure

- Formula: AlVFe2
- Space group: Fm-3m (#225)
- Lattice: a 5.7084, b 5.7083, c 5.7082 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 186.003 ų
- Density: 6.771 g/cm³

## Contents

```cif
# generated using pymatgen
data_AlVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7084
_cell_length_b   5.7083
_cell_length_c   5.7082
_cell_angle_alpha   90.0004
_cell_angle_beta   90.0000
_cell_angle_gamma   90.0009
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVFe2
_chemical_formula_sum   'Al4 V4 Fe8'
_cell_volume   186.0041
_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  0.2499  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  0.7499  1
  Fe  Fe4  1  0.7499  0.2499  0.2501  1
  Fe  Fe5  1  0.7500  0.2500  0.7499  1
  Fe  Fe6  1  0.7500  0.7500  0.2499  1
  Fe  Fe7  1  0.7499  0.7499  0.7501  1
  V  V8  1  0.0000  0.0000  0.0000  1
  V  V9  1  0.0000  0.5000  0.5000  1
  V  V10  1  0.5000  0.0000  0.5000  1
  V  V11  1  0.5000  0.5000  0.0000  1
  Al  Al12  1  0.5001  0.5001  0.5000  1
  Al  Al13  1  0.5001  0.0001  -0.0000  1
  Al  Al14  1  0.0001  0.5001  -0.0000  1
  Al  Al15  1  0.0001  0.0001  0.5000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/d0e224e8-0f30-47f2-bda3-666fb50e3247.cif?v=1783804157828
- Over Ouro MCP: `download_asset(id="c5c0d91b-f781-4186-93e3-fc2450c2677a")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="c5c0d91b-f781-4186-93e3-fc2450c2677a")`, then pass it as `input_assets={"file": "c5c0d91b-f781-4186-93e3-fc2450c2677a"}`.
- From Python: `ouro.files.retrieve("c5c0d91b-f781-4186-93e3-fc2450c2677a")`