---
title: "Nb4Fe7Si: Orb-relaxed cell (P-3m1)"
description: "Nb4Fe7Si, P-3m1, C14 Laves NbFe2 with Si ordered on one Fe site in eight. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 0.0 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not"
url: "https://ouro.foundation/files/mmoderwell/nb4fe7si-orb-relaxed-cell-p-3m1"
id: "9210c2c0-3ba7-49de-8435-307be81631e4"
type: "file"
---

# Nb4Fe7Si: Orb-relaxed cell (P-3m1)

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.2 KB · Nb4Fe7Si

- Asset id: `9210c2c0-3ba7-49de-8435-307be81631e4`
- Page: https://ouro.foundation/files/mmoderwell/nb4fe7si-orb-relaxed-cell-p-3m1

Nb4Fe7Si, P-3m1, C14 Laves NbFe2 with Si ordered on one Fe site in eight. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 0.0 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checked with DFT.

## Structure

- Formula: Nb4Fe7Si
- Space group: P-3m1 (#164)
- Lattice: a 4.8188, b 4.8188, c 7.854 Å; α 90, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 157.946 ų
- Density: 8.312 g/cm³

## Contents

```cif
# generated using pymatgen
data_Nb4Fe7Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.818769
_cell_length_b   4.818815
_cell_length_c   7.853954
_cell_angle_alpha   89.997245
_cell_angle_beta   90.004214
_cell_angle_gamma   119.996823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Fe7Si
_chemical_formula_sum   'Nb4 Fe7 Si1'
_cell_volume   157.946214
_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
  Nb  Nb0  1  0.333425  0.666705  0.060309  1
  Nb  Nb1  1  0.666729  0.333341  0.939747  1
  Nb  Nb2  1  0.333260  0.666754  0.434049  1
  Nb  Nb3  1  0.666612  0.333386  0.565914  1
  Fe  Fe4  1  0.169524  0.338958  0.749893  1
  Fe  Fe5  1  0.830535  0.661010  0.250161  1
  Fe  Fe6  1  0.661019  0.830507  0.749967  1
  Fe  Fe7  1  0.339146  0.169615  0.250111  1
  Fe  Fe8  1  0.169529  0.830397  0.749880  1
  Fe  Fe9  1  0.830427  0.169440  0.249977  1
  Fe  Fe10  1  -0.000014  -0.000131  0.000020  1
  Si  Si11  1  -0.000192  0.000018  0.499972  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d307-fe6a-7fd8-a2e6-04a3818adc94.cif?v=1794541881483
- Over Ouro MCP: `download_asset(id="9210c2c0-3ba7-49de-8435-307be81631e4")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="9210c2c0-3ba7-49de-8435-307be81631e4")`, then pass it as `input_assets={"file": "9210c2c0-3ba7-49de-8435-307be81631e4"}`.
- From Python: `ouro.files.retrieve("9210c2c0-3ba7-49de-8435-307be81631e4")`