---
title: "TiNiSn C1b control (corrected)"
description: "TiNiSn half-Heusler in the correct C1b ordering (F-43m, a=5.94 Å): Ti and Sn on the rock-salt 4a/4b sites, Ni on 4c, 4d empty. Known-answer control for the Thermoelectrics API: PBE gap ~0.45 eV, dynamically stable, |S| > 100 µV/K at 1e20 cm⁻³."
url: "https://ouro.foundation/files/mmoderwell/tinisn-c1b-control-corrected"
id: "348682f9-637e-476b-89f0-65b623424575"
type: "file"
---

# TiNiSn C1b control (corrected)

File by @mmoderwell in #thermoelectrics (all) · .cif · 1.3 KB · TiNiSn

- Asset id: `348682f9-637e-476b-89f0-65b623424575`
- Page: https://ouro.foundation/files/mmoderwell/tinisn-c1b-control-corrected

TiNiSn half-Heusler in the correct C1b ordering (F-43m, a=5.94 Å): Ti and Sn on the rock-salt 4a/4b sites, Ni on 4c, 4d empty. Known-answer control for the Thermoelectrics API: PBE gap ~0.45 eV, dynamically stable, |S| > 100 µV/K at 1e20 cm⁻³.

## Structure

- Formula: TiNiSn
- Space group: F-43m (#216)
- Lattice: a 5.94, b 5.94, c 5.94 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 209.585 ų
- Density: 7.139 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94000000
_cell_length_b   5.94000000
_cell_length_c   5.94000000
_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   209.58458400
_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
  Sn  Sn0  1  0.00000000  0.50000000  0.50000000  1
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1
  Sn  Sn2  1  0.50000000  0.00000000  0.50000000  1
  Sn  Sn3  1  0.50000000  0.50000000  0.00000000  1
  Ti  Ti4  1  0.50000000  0.00000000  0.00000000  1
  Ti  Ti5  1  0.50000000  0.50000000  0.50000000  1
  Ti  Ti6  1  0.00000000  0.50000000  0.00000000  1
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1
  Ni  Ni8  1  0.75000000  0.75000000  0.25000000  1
  Ni  Ni9  1  0.25000000  0.25000000  0.25000000  1
  Ni  Ni10  1  0.75000000  0.25000000  0.75000000  1
  Ni  Ni11  1  0.25000000  0.75000000  0.75000000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a0cffe-5828-7d6b-97a9-ae97741a3a4d.cif?v=1790195948478
- Over Ouro MCP: `download_asset(id="348682f9-637e-476b-89f0-65b623424575")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="348682f9-637e-476b-89f0-65b623424575")`, then pass it as `input_assets={"file": "348682f9-637e-476b-89f0-65b623424575"}`.
- From Python: `ouro.files.retrieve("348682f9-637e-476b-89f0-65b623424575")`