---
title: "ZrFe5Si3: UFe5Si3-type cell (P4/mmm), Orb-relaxed"
description: "Built by putting Zr on the U site of UFe5Si3 (Materials Project mp-580439, CC-BY-4.0) and relaxed with Orb v3 on Ouro. A candidate structure for the hard magnetic Zr-Fe-Si phase reported by Yamamoto et al. (doi:10.1016/j.jallcom.2021.162664), whose structure is unassigned. 26.0 meV/atom above the Or"
url: "https://ouro.foundation/files/mmoderwell/zrfe5si3-ufe5si3-type-cell-p4-mmm-orb-relaxed"
id: "7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3"
type: "file"
---

# ZrFe5Si3: UFe5Si3-type cell (P4/mmm), Orb-relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.1 KB · ZrFe5Si3

- Asset id: `7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3`
- Page: https://ouro.foundation/files/mmoderwell/zrfe5si3-ufe5si3-type-cell-p4-mmm-orb-relaxed

Built by putting Zr on the U site of UFe5Si3 (Materials Project mp-580439, CC-BY-4.0) and relaxed with Orb v3 on Ouro. A candidate structure for the hard magnetic Zr-Fe-Si phase reported by Yamamoto et al. (doi:10.1016/j.jallcom.2021.162664), whose structure is unassigned. 26.0 meV/atom above the Orb hull and +15.9 meV/atom in PBE single points; not yet compared with the measured diffraction pattern.

## Structure

- Formula: ZrFe5Si3
- Space group: P4/mmm (#123)
- Lattice: a 3.83, b 3.83, c 7.6859 Å; α 90, β 90, γ 90°
- Atoms in the cell: 9
- Volume: 112.747 ų
- Density: 6.697 g/cm³

## Contents

```cif
# generated using pymatgen
data_ZrFe5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83004714
_cell_length_b   3.83004714
_cell_length_c   7.68594982
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe5Si3
_chemical_formula_sum   'Zr1 Fe5 Si3'
_cell_volume   112.74720467
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.31374900  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.68625100  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.31374900  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.68625100  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.50000000  0.50000000  0.15378649  1.0
  Si  Si8  1  0.50000000  0.50000000  0.84621351  1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d86a-7126-731d-a6b4-83159760c767.cif?v=1794632218678
- Over Ouro MCP: `download_asset(id="7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3")`, then pass it as `input_assets={"file": "7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3"}`.
- From Python: `ouro.files.retrieve("7fbbc2b9-da13-4291-ad45-ddc2e1fb9eb3")`