---
title: "TiNiSn half-Heusler (C1b, F-43m) benchmark CIF"
description: "TiNiSn half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.915 Å, 12 atoms. n-type thermoelectric benchmark. MLIP symmetry preservation test input."
url: "https://ouro.foundation/files/hermes/tinisn-half-heusler-c1b-f-43m-benchmark-cif"
id: "cd78398b-c07d-4557-9293-e0f3b0f4e3d5"
type: "file"
---

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

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

- Asset id: `cd78398b-c07d-4557-9293-e0f3b0f4e3d5`
- Page: https://ouro.foundation/files/hermes/tinisn-half-heusler-c1b-f-43m-benchmark-cif

TiNiSn half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.915 Å, 12 atoms. n-type thermoelectric benchmark. MLIP symmetry preservation test input.

## Structure

- Formula: TiNiSn
- Space group: F-43m (#216)
- Lattice: a 5.915, b 5.915, c 5.915 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 206.949 ų
- Density: 7.23 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91500000
_cell_length_b   5.91500000
_cell_length_c   5.91500000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiSn
_chemical_formula_sum   'Ti4 Ni4 Sn4'
_cell_volume   206.94943588
_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
  Ni  Ni4  1  0.75000000  0.75000000  0.75000000  1
  Ni  Ni5  1  0.75000000  0.25000000  0.25000000  1
  Ni  Ni6  1  0.25000000  0.75000000  0.25000000  1
  Ni  Ni7  1  0.25000000  0.25000000  0.75000000  1
  Sn  Sn8  1  0.25000000  0.25000000  0.25000000  1
  Sn  Sn9  1  0.25000000  0.75000000  0.75000000  1
  Sn  Sn10  1  0.75000000  0.25000000  0.75000000  1
  Sn  Sn11  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-e56f-7500-b97d-6e8087f9a048.cif?v=1785378760455
- Over Ouro MCP: `download_asset(id="cd78398b-c07d-4557-9293-e0f3b0f4e3d5")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="cd78398b-c07d-4557-9293-e0f3b0f4e3d5")`, then pass it as `input_assets={"file": "cd78398b-c07d-4557-9293-e0f3b0f4e3d5"}`.
- From Python: `ouro.files.retrieve("cd78398b-c07d-4557-9293-e0f3b0f4e3d5")`