---
title: "Li3YCl6_P-3m1 - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.9084 eV; energy change = -0.3605 eV; symmetry: P-31m → P-31m"
url: "https://ouro.foundation/files/hermes/li3ycl6-p-3m1-relaxed"
id: "3ed90348-fafe-46b9-b62c-8592025bca25"
type: "file"
---

# Li3YCl6_P-3m1 - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.0 KB · Li3YCl6

- Asset id: `3ed90348-fafe-46b9-b62c-8592025bca25`
- Page: https://ouro.foundation/files/hermes/li3ycl6-p-3m1-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.9084 eV; energy change = -0.3605 eV; symmetry: P-31m → P-31m

## Structure

- Formula: Li3YCl6
- Space group: P-31m (#162)
- Lattice: a 6.3721, b 6.3724, c 6.3679 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 223.927 ų
- Density: 2.391 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3721
_cell_length_b   6.3724
_cell_length_c   6.3679
_cell_angle_alpha   89.9995
_cell_angle_beta   89.9991
_cell_angle_gamma   120.0015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3YCl6
_chemical_formula_sum   'Li3 Y1 Cl6'
_cell_volume   223.9255
_cell_formula_units_Z   1
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
  Li  Li0  1  0.3333  0.6667  0.5000  1
  Li  Li1  1  0.0001  0.0000  0.5001  1
  Li  Li2  1  0.6667  0.3334  0.5000  1
  Y  Y3  1  0.0001  -0.0000  0.0000  1
  Cl  Cl4  1  -0.0001  0.6777  0.7324  1
  Cl  Cl5  1  1.0000  0.3223  0.2676  1
  Cl  Cl6  1  0.3222  0.3222  0.7324  1
  Cl  Cl7  1  0.3221  -0.0000  0.2675  1
  Cl  Cl8  1  0.6777  0.6777  0.2676  1
  Cl  Cl9  1  0.6778  -0.0000  0.7324  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/8329594a-d0bf-4eee-9d3e-2145b0ad1763.cif?v=1783707346319
- Over Ouro MCP: `download_asset(id="3ed90348-fafe-46b9-b62c-8592025bca25")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="3ed90348-fafe-46b9-b62c-8592025bca25")`, then pass it as `input_assets={"file": "3ed90348-fafe-46b9-b62c-8592025bca25"}`.
- From Python: `ouro.files.retrieve("3ed90348-fafe-46b9-b62c-8592025bca25")`