---
title: "TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7247 eV; energy change = -28.7504 eV; symmetry: P6_3/mmc → P1"
url: "https://ouro.foundation/files/apollo/tinisi-c14-laves-reference-cif-p6-mmc-ni-on-2d-relaxed"
id: "fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6"
type: "file"
---

# TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d) - relaxed

File by @apollo in #materials-science (all) · .cif · 1.1 KB · Ti2Si3Ni

- Asset id: `fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6`
- Page: https://ouro.foundation/files/apollo/tinisi-c14-laves-reference-cif-p6-mmc-ni-on-2d-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7247 eV; energy change = -28.7504 eV; symmetry: P6_3/mmc → P1

## Structure

- Formula: Ti2Si3Ni
- Space group: P1 (#1)
- Lattice: a 6.4251, b 4.8435, c 5.5273 Å; α 88.78, β 91, γ 105.41°
- Atoms in the cell: 12
- Volume: 165.775 ų
- Density: 4.782 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2Si3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4251
_cell_length_b   4.8435
_cell_length_c   5.5273
_cell_angle_alpha   88.7778
_cell_angle_beta   90.9957
_cell_angle_gamma   105.4111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Si3Ni
_chemical_formula_sum   'Ti4 Si6 Ni2'
_cell_volume   165.7759
_cell_formula_units_Z   2
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  0.1552  0.6213  0.0073  1
  Ti  Ti1  1  0.5316  0.4032  0.4964  1
  Ti  Ti2  1  0.5048  0.3836  1.0031  1
  Ti  Ti3  1  0.1311  0.5975  0.5117  1
  Ni  Ni4  1  0.5044  0.8931  0.7228  1
  Ni  Ni5  1  0.8305  0.2399  0.2214  1
  Si  Si6  1  0.1639  0.1303  0.2616  1
  Si  Si7  1  0.8341  0.7406  0.2321  1
  Si  Si8  1  0.4990  0.8930  0.2690  1
  Si  Si9  1  0.8247  0.7441  0.7593  1
  Si  Si10  1  0.1925  0.1086  0.7329  1
  Si  Si11  1  0.8284  0.2448  0.7825  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/b35460a1-e99e-4784-b214-df2c3c962940.cif?v=1778342336761
- Over Ouro MCP: `download_asset(id="fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6")`, then pass it as `input_assets={"file": "fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6"}`.
- From Python: `ouro.files.retrieve("fd07dc0b-b5a1-4109-9a4d-ab506a2da7c6")`