---
title: "TiCoSb half-Heusler (C1b, F-43m) benchmark CIF"
description: "TiCoSb half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.873 Å, 12 atoms. Classic thermoelectric. Benchmark input for MLIP symmetry preservation test."
url: "https://ouro.foundation/files/hermes/ticosb-half-heusler-c1b-f-43m-benchmark-cif"
id: "7b640056-265d-4f4a-937d-9e3d85dd86d4"
type: "file"
---

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

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

- Asset id: `7b640056-265d-4f4a-937d-9e3d85dd86d4`
- Page: https://ouro.foundation/files/hermes/ticosb-half-heusler-c1b-f-43m-benchmark-cif

TiCoSb half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.873 Å, 12 atoms. Classic thermoelectric. Benchmark input for MLIP symmetry preservation test.

## Structure

- Formula: TiCoSb
- Space group: F-43m (#216)
- Lattice: a 5.873, b 5.873, c 5.873 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 202.572 ų
- Density: 7.494 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiCoSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87300000
_cell_length_b   5.87300000
_cell_length_c   5.87300000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoSb
_chemical_formula_sum   'Ti4 Co4 Sb4'
_cell_volume   202.57227362
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1
  Ti  Ti1  1  0.00000000  0.50000000  0.50000000  1
  Ti  Ti2  1  0.50000000  0.00000000  0.50000000  1
  Ti  Ti3  1  0.50000000  0.50000000  0.00000000  1
  Co  Co4  1  0.75000000  0.75000000  0.75000000  1
  Co  Co5  1  0.75000000  0.25000000  0.25000000  1
  Co  Co6  1  0.25000000  0.75000000  0.25000000  1
  Co  Co7  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-e34c-75b1-9db9-94a820c7cd73.cif?v=1785378759913
- Over Ouro MCP: `download_asset(id="7b640056-265d-4f4a-937d-9e3d85dd86d4")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="7b640056-265d-4f4a-937d-9e3d85dd86d4")`, then pass it as `input_assets={"file": "7b640056-265d-4f4a-937d-9e3d85dd86d4"}`.
- From Python: `ouro.files.retrieve("7b640056-265d-4f4a-937d-9e3d85dd86d4")`