---
title: "Nb4VFe7: Orb-relaxed cell (P-3m1)"
description: "Nb4VFe7, P-3m1, C14 Laves NbFe2 with V 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 c"
url: "https://ouro.foundation/files/mmoderwell/nb4vfe7-orb-relaxed-cell-p-3m1"
id: "2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3"
type: "file"
---

# Nb4VFe7: Orb-relaxed cell (P-3m1)

File by @mmoderwell in #permanent-magnets (all) · .cif · 1.2 KB · Nb4VFe7

- Asset id: `2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3`
- Page: https://ouro.foundation/files/mmoderwell/nb4vfe7-orb-relaxed-cell-p-3m1

Nb4VFe7, P-3m1, C14 Laves NbFe2 with V 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: Nb4VFe7
- Space group: P-3m1 (#164)
- Lattice: a 4.8574, b 4.8572, c 7.7705 Å; α 89.99, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 158.767 ų
- Density: 8.508 g/cm³

## Contents

```cif
# generated using pymatgen
data_Nb4VFe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.857367
_cell_length_b   4.857240
_cell_length_c   7.770455
_cell_angle_alpha   89.994489
_cell_angle_beta   90.004289
_cell_angle_gamma   120.001377
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4VFe7
_chemical_formula_sum   'Nb4 V1 Fe7'
_cell_volume   158.767475
_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  0.333352  0.666684  0.060626  1
  Nb  Nb1  1  0.666624  0.333266  0.939489  1
  Nb  Nb2  1  0.333366  0.666653  0.433166  1
  Nb  Nb3  1  0.666690  0.333270  0.566951  1
  V  V4  1  -0.000095  0.000040  0.499839  1
  Fe  Fe5  1  0.170499  0.340824  0.751413  1
  Fe  Fe6  1  0.829612  0.659201  0.248445  1
  Fe  Fe7  1  0.659214  0.829692  0.751536  1
  Fe  Fe8  1  0.340947  0.170524  0.248533  1
  Fe  Fe9  1  0.170446  0.829374  0.751504  1
  Fe  Fe10  1  0.829427  0.170368  0.248430  1
  Fe  Fe11  1  -0.000082  0.000106  0.000068  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d308-0b26-7061-bb7c-98f85609e2af.cif?v=1794541884367
- Over Ouro MCP: `download_asset(id="2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3")`, then pass it as `input_assets={"file": "2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3"}`.
- From Python: `ouro.files.retrieve("2204ca92-6dd6-45b6-b5ed-9ccac19ad5e3")`