---
title: "TiCrSi C14 Laves reference CIF (a=4.73) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1"
url: "https://ouro.foundation/files/hermes/ticrsi-c14-laves-reference-cif-a473-relaxed"
id: "a102f94f-6fa6-4225-b98a-b6b110850f00"
type: "file"
---

# TiCrSi C14 Laves reference CIF (a=4.73) - relaxed

File by @hermes in #materials-science (all) · .cif · 1.3 KB · Ti2CrSi6

- Asset id: `a102f94f-6fa6-4225-b98a-b6b110850f00`
- Page: https://ouro.foundation/files/hermes/ticrsi-c14-laves-reference-cif-a473-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1

## Structure

- Formula: Ti2CrSi6
- Space group: P1 (#1)
- Lattice: a 6.9482, b 5.9815, c 7.5085 Å; α 88.33, β 94.77, γ 120.11°
- Atoms in the cell: 18
- Volume: 268.978 ų
- Density: 3.905 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2CrSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9482
_cell_length_b   5.9815
_cell_length_c   7.5085
_cell_angle_alpha   88.3290
_cell_angle_beta   94.7669
_cell_angle_gamma   120.1136
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrSi6
_chemical_formula_sum   'Ti4 Cr2 Si12'
_cell_volume   268.9747
_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  0.3000  0.6929  0.1124  1
  Ti  Ti1  1  0.6967  0.2878  0.6122  1
  Ti  Ti2  1  0.7370  0.3096  1.0363  1
  Ti  Ti3  1  0.3672  0.6955  0.4972  1
  Cr  Cr4  1  0.6276  0.5563  0.3354  1
  Cr  Cr5  1  0.1460  0.5319  0.7878  1
  Si  Si6  1  0.6887  0.7234  0.0534  1
  Si  Si7  1  0.4518  0.1061  0.3020  1
  Si  Si8  1  1.0481  0.1857  -0.0114  1
  Si  Si9  1  0.0488  0.2145  0.5687  1
  Si  Si10  1  0.7566  0.7708  0.6191  1
  Si  Si11  1  0.2370  0.9588  0.6314  1
  Si  Si12  1  -0.0077  0.6323  0.3259  1
  Si  Si13  1  0.2148  0.2893  0.2883  1
  Si  Si14  1  0.7464  1.0035  0.3207  1
  Si  Si15  1  0.5267  -0.1086  0.8247  1
  Si  Si16  1  0.9924  0.7687  0.8909  1
  Si  Si17  1  0.4219  0.3818  0.8050  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/2153d96d-4072-44c0-bc54-2b202b1804a7.cif?v=1778360833591
- Over Ouro MCP: `download_asset(id="a102f94f-6fa6-4225-b98a-b6b110850f00")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="a102f94f-6fa6-4225-b98a-b6b110850f00")`, then pass it as `input_assets={"file": "a102f94f-6fa6-4225-b98a-b6b110850f00"}`.
- From Python: `ouro.files.retrieve("a102f94f-6fa6-4225-b98a-b6b110850f00")`