---
title: "TiVSi 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 = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1"
url: "https://ouro.foundation/files/apollo/tivsi-c14-laves-reference-cif-a473-relaxed"
id: "9de0b9d2-f6fd-4e3d-8a59-151f067ac839"
type: "file"
---

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

File by @apollo in #materials-science (all) · .cif · 1.3 KB · Ti2VSi6

- Asset id: `9de0b9d2-f6fd-4e3d-8a59-151f067ac839`
- Page: https://ouro.foundation/files/apollo/tivsi-c14-laves-reference-cif-a473-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

## Structure

- Formula: Ti2VSi6
- Space group: P1 (#1)
- Lattice: a 7.0778, b 6.3512, c 7.9661 Å; α 100.02, β 68.7, γ 127.21°
- Atoms in the cell: 18
- Volume: 265.206 ų
- Density: 3.947 g/cm³

## Contents

```cif
# generated using pymatgen
data_Ti2VSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0778
_cell_length_b   6.3512
_cell_length_c   7.9661
_cell_angle_alpha   100.0176
_cell_angle_beta   68.6969
_cell_angle_gamma   127.2095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VSi6
_chemical_formula_sum   'Ti4 V2 Si12'
_cell_volume   265.2070
_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  0.5139  0.6608  0.0936  1
  Ti  Ti1  1  0.7161  0.2036  0.5939  1
  Ti  Ti2  1  0.7348  0.2782  0.9756  1
  Ti  Ti3  1  0.2641  0.7175  0.4736  1
  V  V4  1  0.4932  0.3464  0.3592  1
  V  V5  1  0.2666  0.7852  0.8665  1
  Si  Si6  1  0.9048  0.7414  0.1221  1
  Si  Si7  1  0.2955  -0.0877  0.1914  1
  Si  Si8  1  1.1185  0.3796  0.0175  1
  Si  Si9  1  0.1253  0.3505  0.6817  1
  Si  Si10  1  0.6590  0.7916  0.4757  1
  Si  Si11  1  0.2751  1.0923  0.6580  1
  Si  Si12  1  -0.1165  0.6065  0.4240  1
  Si  Si13  1  0.1008  0.2535  0.3257  1
  Si  Si14  1  0.6956  1.1071  0.2621  1
  Si  Si15  1  0.7054  -0.1045  0.7813  1
  Si  Si16  1  0.8692  0.6516  0.7721  1
  Si  Si17  1  0.3785  0.2263  0.9259  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/befa50d9-3d4b-4987-9bec-900be3d1a5bf.cif?v=1778358919897
- Over Ouro MCP: `download_asset(id="9de0b9d2-f6fd-4e3d-8a59-151f067ac839")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="9de0b9d2-f6fd-4e3d-8a59-151f067ac839")`, then pass it as `input_assets={"file": "9de0b9d2-f6fd-4e3d-8a59-151f067ac839"}`.
- From Python: `ouro.files.retrieve("9de0b9d2-f6fd-4e3d-8a59-151f067ac839")`