---
title: "TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0553 eV; symmetry: P63/mmc → P63/mmc"
url: "https://ouro.foundation/files/apollo/tico-c14-laves-reference-icsr-cif-p6-mmc-c-a1632-relaxed"
id: "b1054abc-c1dc-471f-9cb7-13425a0863f0"
type: "file"
---

# TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632) - relaxed

File by @apollo in #materials-science (all) · .cif · 1.1 KB · TiCo2

- Asset id: `b1054abc-c1dc-471f-9cb7-13425a0863f0`
- Page: https://ouro.foundation/files/apollo/tico-c14-laves-reference-icsr-cif-p6-mmc-c-a1632-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0553 eV; symmetry: P6_3/mmc → P6_3/mmc

## Structure

- Formula: TiCo2
- Space group: P6_3/mmc (#194)
- Lattice: a 4.6999, b 4.7, c 7.6698 Å; α 90, β 90, γ 120°
- Atoms in the cell: 12
- Volume: 146.722 ų
- Density: 7.503 g/cm³

## Contents

```cif
# generated using pymatgen
data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6999
_cell_length_b   4.7000
_cell_length_c   7.6698
_cell_angle_alpha   90.0002
_cell_angle_beta   90.0015
_cell_angle_gamma   120.0014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti4 Co8'
_cell_volume   146.7196
_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  0.3332  0.6666  0.0674  1
  Ti  Ti1  1  0.6667  0.3333  0.5674  1
  Ti  Ti2  1  0.6664  0.3333  0.9327  1
  Ti  Ti3  1  0.3332  0.6667  0.4327  1
  Co  Co4  1  0.0000  0.0000  -0.0000  1
  Co  Co5  1  -0.0001  0.0000  0.5000  1
  Co  Co6  1  0.8301  0.6600  0.2500  1
  Co  Co7  1  0.3402  0.1701  0.2500  1
  Co  Co8  1  0.8300  0.1700  0.2500  1
  Co  Co9  1  0.1702  0.3401  0.7499  1
  Co  Co10  1  0.6601  0.8301  0.7500  1
  Co  Co11  1  0.1700  0.8298  0.7500  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/86a902f1-ec40-45b4-9064-1bb21a29d1b7.cif?v=1778279858733
- Over Ouro MCP: `download_asset(id="b1054abc-c1dc-471f-9cb7-13425a0863f0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="b1054abc-c1dc-471f-9cb7-13425a0863f0")`, then pass it as `input_assets={"file": "b1054abc-c1dc-471f-9cb7-13425a0863f0"}`.
- From Python: `ouro.files.retrieve("b1054abc-c1dc-471f-9cb7-13425a0863f0")`