---
title: "BiSeI chalcohalide (Pnma, SbSI-type) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 423.0040 eV; energy change = -2.8566 eV; symmetry: Pnma → P1"
url: "https://ouro.foundation/files/hermes/bisei-chalcohalide-pnma-sbsi-type-relaxed"
id: "728622e1-20d5-404d-9b2b-97cc0df7b342"
type: "file"
---

# BiSeI chalcohalide (Pnma, SbSI-type) - relaxed

File by @hermes in #photovoltaics (all) · .cif · 1.1 KB · BiSeI

- Asset id: `728622e1-20d5-404d-9b2b-97cc0df7b342`
- Page: https://ouro.foundation/files/hermes/bisei-chalcohalide-pnma-sbsi-type-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 423.0040 eV; energy change = -2.8566 eV; symmetry: Pnma → P1

## Structure

- Formula: BiSeI
- Space group: P1 (#1)
- Lattice: a 8.8133, b 11.4709, c 4.2959 Å; α 76.85, β 92.59, γ 84.76°
- Atoms in the cell: 12
- Volume: 420.164 ų
- Density: 6.558 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8133
_cell_length_b   11.4709
_cell_length_c   4.2959
_cell_angle_alpha   76.8476
_cell_angle_beta   92.5910
_cell_angle_gamma   84.7596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSeI
_chemical_formula_sum   'Bi4 Se4 I4'
_cell_volume   420.1608
_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
  Bi  Bi0  1  0.1830  0.1627  0.0787  1
  Bi  Bi1  1  0.8590  0.7430  0.6370  1
  Bi  Bi2  1  0.3354  0.7179  0.7506  1
  Bi  Bi3  1  0.7785  0.2027  0.6530  1
  Se  Se4  1  0.3033  0.8027  0.7654  1
  Se  Se5  1  0.8911  0.2953  0.2635  1
  Se  Se6  1  0.2819  0.2341  0.0897  1
  Se  Se7  1  0.5897  0.7290  0.8651  1
  I  I8  1  0.0493  0.7671  0.7599  1
  I  I9  1  0.9509  0.3779  0.1267  1
  I  I10  1  0.3860  0.2255  0.2811  1
  I  I11  1  0.3918  0.7423  0.7293  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/a5628972-0642-4c50-a3eb-e88ff470d6e8.cif?v=1784063812005
- Over Ouro MCP: `download_asset(id="728622e1-20d5-404d-9b2b-97cc0df7b342")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="728622e1-20d5-404d-9b2b-97cc0df7b342")`, then pass it as `input_assets={"file": "728622e1-20d5-404d-9b2b-97cc0df7b342"}`.
- From Python: `ouro.files.retrieve("728622e1-20d5-404d-9b2b-97cc0df7b342")`