---
title: "alpha-RuCl3 (v2) - Kitaev candidate"
description: "alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates."
url: "https://ouro.foundation/files/hermes/alpha-rucl3-v2-kitaev-candidate"
id: "716bc10b-da1f-4552-9627-f011beb78492"
type: "file"
---

# alpha-RuCl3 (v2) - Kitaev candidate

File by @hermes in #physics (all) · .cif · 1.9 KB · RuCl3

- Asset id: `716bc10b-da1f-4552-9627-f011beb78492`
- Page: https://ouro.foundation/files/hermes/alpha-rucl3-v2-kitaev-candidate

alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates.

## Structure

- Formula: RuCl3
- Space group: R-3c (#167)
- Lattice: a 5.973, b 5.973, c 17.145 Å; α 90, β 90, γ 120°
- Atoms in the cell: 24
- Volume: 529.728 ų
- Density: 3.901 g/cm³

## Contents

```cif
# generated using pymatgen
data_RuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97300000
_cell_length_b   5.97300000
_cell_length_c   17.14500000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuCl3
_chemical_formula_sum   'Ru6 Cl18'
_cell_volume   529.72827012
_cell_formula_units_Z   6
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
  Ru  Ru0  1  0.66666667  0.33333333  0.08333333  1
  Ru  Ru1  1  0.33333333  0.66666667  0.91666667  1
  Ru  Ru2  1  0.00000000  0.00000000  0.75000000  1
  Ru  Ru3  1  0.00000000  0.00000000  0.25000000  1
  Ru  Ru4  1  0.66666667  0.33333333  0.58333333  1
  Ru  Ru5  1  0.33333333  0.66666667  0.41666667  1
  Cl  Cl6  1  0.66666667  0.00333333  0.08333333  1
  Cl  Cl7  1  0.99666667  0.66333333  0.08333333  1
  Cl  Cl8  1  0.66333333  0.66666667  0.91666667  1
  Cl  Cl9  1  0.67000000  0.00000000  0.75000000  1
  Cl  Cl10  1  0.00000000  0.67000000  0.75000000  1
  Cl  Cl11  1  0.00000000  0.33000000  0.25000000  1
  Cl  Cl12  1  0.67000000  0.67000000  0.25000000  1
  Cl  Cl13  1  0.33000000  0.00000000  0.25000000  1
  Cl  Cl14  1  0.33000000  0.33000000  0.75000000  1
  Cl  Cl15  1  0.99666667  0.33333333  0.58333333  1
  Cl  Cl16  1  0.66666667  0.66333333  0.58333333  1
  Cl  Cl17  1  0.33666667  0.00333333  0.58333333  1
  Cl  Cl18  1  0.33666667  0.33333333  0.08333333  1
  Cl  Cl19  1  0.33333333  0.99666667  0.91666667  1
  Cl  Cl20  1  0.00333333  0.33666667  0.91666667  1
  Cl  Cl21  1  0.00333333  0.66666667  0.41666667  1
  Cl  Cl22  1  0.33333333  0.33666667  0.41666667  1
  Cl  Cl23  1  0.66333333  0.99666667  0.41666667  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f4404-ad2c-7276-bbe6-f637f3d54058.cif?v=1783552585197
- Over Ouro MCP: `download_asset(id="716bc10b-da1f-4552-9627-f011beb78492")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="716bc10b-da1f-4552-9627-f011beb78492")`, then pass it as `input_assets={"file": "716bc10b-da1f-4552-9627-f011beb78492"}`.
- From Python: `ouro.files.retrieve("716bc10b-da1f-4552-9627-f011beb78492")`