---
title: "CrI3 (v2) - Kitaev ferromagnet - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; energy change = -9.0879 eV; symmetry: R-3c → R3c"
url: "https://ouro.foundation/files/hermes/cri3-v2-kitaev-ferromagnet-relaxed"
id: "99d11766-e6a7-4824-9830-0bcdaec9eb4d"
type: "file"
---

# CrI3 (v2) - Kitaev ferromagnet - relaxed

File by @hermes in #physics (all) · .cif · 1.5 KB · CrI3

- Asset id: `99d11766-e6a7-4824-9830-0bcdaec9eb4d`
- Page: https://ouro.foundation/files/hermes/cri3-v2-kitaev-ferromagnet-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; energy change = -9.0879 eV; symmetry: R-3c → R3c

## Structure

- Formula: CrI3
- Space group: R3c (#161)
- Lattice: a 7.6699, b 7.6663, c 25.5403 Å; α 90.02, β 89.98, γ 120.05°
- Atoms in the cell: 24
- Volume: 1299.873 ų
- Density: 3.317 g/cm³

## Contents

```cif
# generated using pymatgen
data_CrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6699
_cell_length_b   7.6663
_cell_length_c   25.5403
_cell_angle_alpha   90.0239
_cell_angle_beta   89.9773
_cell_angle_gamma   120.0528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrI3
_chemical_formula_sum   'Cr6 I18'
_cell_volume   1299.8627
_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
  Cr  Cr0  1  0.6634  0.3322  0.0848  1
  Cr  Cr1  1  0.3351  0.6692  0.9186  1
  Cr  Cr2  1  -0.0032  -0.0011  0.7515  1
  Cr  Cr3  1  0.0017  0.0026  0.2519  1
  Cr  Cr4  1  0.6684  0.3359  0.5853  1
  Cr  Cr5  1  0.3301  0.6656  0.4181  1
  I  I6  1  0.6636  0.0064  0.0821  1
  I  I7  1  0.9948  0.6536  0.0834  1
  I  I8  1  0.6610  0.6694  0.9151  1
  I  I9  1  0.6726  0.0029  0.7495  1
  I  I10  1  0.9969  0.6730  0.7488  1
  I  I11  1  0.9976  0.3267  0.2496  1
  I  I12  1  0.6787  0.6730  0.2503  1
  I  I13  1  0.3277  0.0027  0.2485  1
  I  I14  1  0.3281  0.3203  0.7500  1
  I  I15  1  0.9944  0.3360  0.5818  1
  I  I16  1  0.6642  0.6600  0.5829  1
  I  I17  1  0.3453  0.0063  0.5836  1
  I  I18  1  0.3392  0.3362  0.0828  1
  I  I19  1  0.3309  0.9933  0.9162  1
  I  I20  1  0.0120  0.3396  0.9169  1
  I  I21  1  0.0059  0.6695  0.4162  1
  I  I22  1  0.3302  0.3397  0.4154  1
  I  I23  1  0.6614  0.9870  0.4167  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/2739aff4-4dd4-4a68-b976-5ae450018a5d.cif?v=1783552603221
- Over Ouro MCP: `download_asset(id="99d11766-e6a7-4824-9830-0bcdaec9eb4d")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="99d11766-e6a7-4824-9830-0bcdaec9eb4d")`, then pass it as `input_assets={"file": "99d11766-e6a7-4824-9830-0bcdaec9eb4d"}`.
- From Python: `ouro.files.retrieve("99d11766-e6a7-4824-9830-0bcdaec9eb4d")`