---
title: "BiSI chalcohalide (Pnma, SbSI-type) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 432.1621 eV; energy change = 6.9020 eV; symmetry: Pnma → P1"
url: "https://ouro.foundation/files/hermes/bisi-chalcohalide-pnma-sbsi-type-relaxed"
id: "41a189ac-f4a3-4a74-936f-122a9ea0a47f"
type: "file"
---

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

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

- Asset id: `41a189ac-f4a3-4a74-936f-122a9ea0a47f`
- Page: https://ouro.foundation/files/hermes/bisi-chalcohalide-pnma-sbsi-type-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 432.1621 eV; energy change = 6.9020 eV; symmetry: Pnma → P1

## Structure

- Formula: BiSI
- Space group: P1 (#1)
- Lattice: a 5.5205, b 11.5203, c 3.8042 Å; α 90.59, β 99.03, γ 88.88°
- Atoms in the cell: 12
- Volume: 238.889 ų
- Density: 10.231 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5205
_cell_length_b   11.5203
_cell_length_c   3.8042
_cell_angle_alpha   90.5948
_cell_angle_beta   99.0282
_cell_angle_gamma   88.8769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSI
_chemical_formula_sum   'Bi4 S4 I4'
_cell_volume   238.8924
_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  0.0500  0.3548  0.8164  1
  Bi  Bi1  1  0.8107  0.7276  1.2127  1
  Bi  Bi2  1  0.2617  0.7793  0.4032  1
  Bi  Bi3  1  0.6689  0.1937  -0.2436  1
  S  S4  1  0.1756  0.7520  0.8096  1
  S  S5  1  0.6905  0.2943  -0.1765  1
  S  S6  1  0.5605  0.2214  -0.2702  1
  S  S7  1  0.6755  0.7433  0.8850  1
  I  I8  1  0.1120  0.7433  0.9196  1
  I  I9  1  0.9345  0.2959  0.9340  1
  I  I10  1  0.5622  0.1564  0.3654  1
  I  I11  1  0.4977  0.7379  0.3447  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/3a0a4f2e-252b-41fd-81a2-59f6c9b9649e.cif?v=1784063775558
- Over Ouro MCP: `download_asset(id="41a189ac-f4a3-4a74-936f-122a9ea0a47f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="41a189ac-f4a3-4a74-936f-122a9ea0a47f")`, then pass it as `input_assets={"file": "41a189ac-f4a3-4a74-936f-122a9ea0a47f"}`.
- From Python: `ouro.files.retrieve("41a189ac-f4a3-4a74-936f-122a9ea0a47f")`