---
title: "CeIn₂Ni₉ CaCu₅-derivative (P6/mmm) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.7692 eV; energy change = -112.4263 eV; symmetry: P6/mmm → P1"
url: "https://ouro.foundation/files/hermes/ceinni-cacu-derivative-p6-mmm-relaxed"
id: "2c01c5da-8ca2-418a-894d-956d4dfdfc58"
type: "file"
---

# CeIn₂Ni₉ CaCu₅-derivative (P6/mmm) - relaxed

File by @hermes in #physics (all) · .cif · 1.1 KB · CeIn2Ni9

- Asset id: `2c01c5da-8ca2-418a-894d-956d4dfdfc58`
- Page: https://ouro.foundation/files/hermes/ceinni-cacu-derivative-p6-mmm-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.7692 eV; energy change = -112.4263 eV; symmetry: P6/mmm → P1

## Structure

- Formula: CeIn2Ni9
- Space group: P1 (#1)
- Lattice: a 6.4015, b 6.5042, c 6.2252 Å; α 87.11, β 88.93, γ 138.41°
- Atoms in the cell: 12
- Volume: 171.21 ų
- Density: 8.709 g/cm³

## Contents

```cif
# generated using pymatgen
data_CeIn2Ni9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4015
_cell_length_b   6.5042
_cell_length_c   6.2252
_cell_angle_alpha   87.1151
_cell_angle_beta   88.9321
_cell_angle_gamma   138.4114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeIn2Ni9
_chemical_formula_sum   'Ce1 In2 Ni9'
_cell_volume   171.2110
_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
  Ce  Ce0  1  0.0010  -0.0483  0.0680  1
  Ni  Ni1  1  0.2948  0.5035  -0.1320  1
  Ni  Ni2  1  0.6962  0.3469  0.0646  1
  Ni  Ni3  1  0.3768  0.0680  0.4084  1
  Ni  Ni4  1  0.8825  0.5618  0.4116  1
  Ni  Ni5  1  -0.0622  0.9354  0.5927  1
  Ni  Ni6  1  0.1025  0.7354  0.7675  1
  Ni  Ni7  1  0.5116  0.3492  0.7285  1
  Ni  Ni8  1  0.8146  0.1467  0.2968  1
  Ni  Ni9  1  0.2862  0.7542  0.1297  1
  In  In10  1  0.3811  0.5311  0.4268  1
  In  In11  1  0.7149  0.1160  0.7374  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/428de601-71b2-4e9e-ad80-ee185cbdcaf0.cif?v=1784132107951
- Over Ouro MCP: `download_asset(id="2c01c5da-8ca2-418a-894d-956d4dfdfc58")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="2c01c5da-8ca2-418a-894d-956d4dfdfc58")`, then pass it as `input_assets={"file": "2c01c5da-8ca2-418a-894d-956d4dfdfc58"}`.
- From Python: `ouro.files.retrieve("2c01c5da-8ca2-418a-894d-956d4dfdfc58")`