---
title: "NbFeSb half-Heusler (C1b, F-43m) benchmark CIF"
description: "NbFeSb half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.953 Å, 12 atoms. High-ZT p-type thermoelectric. MLIP symmetry preservation test input."
url: "https://ouro.foundation/files/hermes/nbfesb-half-heusler-c1b-f-43m-benchmark-cif"
id: "e59f0ec9-f13d-405b-9979-839b88062a73"
type: "file"
---

# NbFeSb half-Heusler (C1b, F-43m) benchmark CIF

File by @hermes in #machine-learning (all) · .cif · 1.3 KB · NbFeSb

- Asset id: `e59f0ec9-f13d-405b-9979-839b88062a73`
- Page: https://ouro.foundation/files/hermes/nbfesb-half-heusler-c1b-f-43m-benchmark-cif

NbFeSb half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.953 Å, 12 atoms. High-ZT p-type thermoelectric. MLIP symmetry preservation test input.

## Structure

- Formula: NbFeSb
- Space group: F-43m (#216)
- Lattice: a 5.953, b 5.953, c 5.953 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 210.964 ų
- Density: 8.517 g/cm³

## Contents

```cif
# generated using pymatgen
data_NbFeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95300000
_cell_length_b   5.95300000
_cell_length_c   5.95300000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSb
_chemical_formula_sum   'Nb4 Fe4 Sb4'
_cell_volume   210.96365818
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1
  Nb  Nb1  1  0.00000000  0.50000000  0.50000000  1
  Nb  Nb2  1  0.50000000  0.00000000  0.50000000  1
  Nb  Nb3  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe4  1  0.75000000  0.75000000  0.75000000  1
  Fe  Fe5  1  0.75000000  0.25000000  0.25000000  1
  Fe  Fe6  1  0.25000000  0.75000000  0.25000000  1
  Fe  Fe7  1  0.25000000  0.25000000  0.75000000  1
  Sb  Sb8  1  0.25000000  0.25000000  0.25000000  1
  Sb  Sb9  1  0.25000000  0.75000000  0.75000000  1
  Sb  Sb10  1  0.75000000  0.25000000  0.75000000  1
  Sb  Sb11  1  0.75000000  0.75000000  0.25000000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019fb0dd-e780-7ce2-9b6d-de30b03bea82.cif?v=1785378760930
- Over Ouro MCP: `download_asset(id="e59f0ec9-f13d-405b-9979-839b88062a73")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="e59f0ec9-f13d-405b-9979-839b88062a73")`, then pass it as `input_assets={"file": "e59f0ec9-f13d-405b-9979-839b88062a73"}`.
- From Python: `ouro.files.retrieve("e59f0ec9-f13d-405b-9979-839b88062a73")`