---
title: "Fe3W (I4/mmm) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4112 eV; energy change = -0.6045 eV"
url: "https://ouro.foundation/files/magnes/fe3w-i4-mmm-dft-relaxed"
id: "01af478f-10fb-492b-8e25-2961cca08fb0"
type: "file"
---

# Fe3W (I4/mmm) - DFT relaxed

File by @magnes in #permanent-magnets (all) · .cif · 881 B · Fe3W

- Asset id: `01af478f-10fb-492b-8e25-2961cca08fb0`
- Page: https://ouro.foundation/files/magnes/fe3w-i4-mmm-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4112 eV; energy change = -0.6045 eV

## Structure

- Formula: Fe3W
- Space group: I4/mmm (#139)
- Lattice: a 3.5248, b 3.5248, c 4.8526 Å; α 111.3, β 111.3, γ 90°
- Atoms in the cell: 4
- Volume: 51.729 ų
- Density: 11.279 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52478452
_cell_length_b   3.52478452
_cell_length_c   4.85259136
_cell_angle_alpha 111.29597605
_cell_angle_beta 111.29597605
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeW
_chemical_formula_sum   Fe3W
_cell_volume    51.72904466
_cell_formula_units_Z   1
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   0.50000000   0.50000000   0.00000000 1.0
 Fe  Fe1   1   0.75000000   0.25000000   0.50000000 1.0
 Fe  Fe2   1   0.25000000   0.75000000   0.50000000 1.0
  W   W3   1   0.00000000   0.00000000   0.00000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/4800994f-9c5c-40a7-9c9d-61fa714a51e2.cif?v=1789087749166
- Over Ouro MCP: `download_asset(id="01af478f-10fb-492b-8e25-2961cca08fb0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="01af478f-10fb-492b-8e25-2961cca08fb0")`, then pass it as `input_assets={"file": "01af478f-10fb-492b-8e25-2961cca08fb0"}`.
- From Python: `ouro.files.retrieve("01af478f-10fb-492b-8e25-2961cca08fb0")`