---
title: "BiSBr chalcohalide (Pnma, SbSI-type) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 401.6866 eV; energy change = -23.1616 eV; symmetry: Pnma → P1"
url: "https://ouro.foundation/files/hermes/bisbr-chalcohalide-pnma-sbsi-type-relaxed"
id: "c80deb37-c3d0-49cd-adbe-b1cd3f5934c5"
type: "file"
---

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

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

- Asset id: `c80deb37-c3d0-49cd-adbe-b1cd3f5934c5`
- Page: https://ouro.foundation/files/hermes/bisbr-chalcohalide-pnma-sbsi-type-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 401.6866 eV; energy change = -23.1616 eV; symmetry: Pnma → P1

## Structure

- Formula: BiSBr
- Space group: P1 (#1)
- Lattice: a 7.6508, b 8.9491, c 4.7663 Å; α 88.81, β 98.6, γ 82.89°
- Atoms in the cell: 12
- Volume: 319.934 ų
- Density: 6.663 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6508
_cell_length_b   8.9491
_cell_length_c   4.7663
_cell_angle_alpha   88.8094
_cell_angle_beta   98.5991
_cell_angle_gamma   82.8934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSBr
_chemical_formula_sum   'Bi4 S4 Br4'
_cell_volume   319.9339
_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  0.2318  0.3277  0.1426  1
  Bi  Bi1  1  0.8236  0.7884  0.7607  1
  Bi  Bi2  1  -0.0087  0.6506  1.2458  1
  Bi  Bi3  1  0.6537  0.1865  0.4422  1
  S  S4  1  0.2538  0.7678  0.5249  1
  S  S5  1  0.7740  0.2354  -0.0975  1
  S  S6  1  0.3198  0.2696  0.1393  1
  S  S7  1  0.7810  0.8028  0.5653  1
  Br  Br8  1  -0.0730  0.7705  0.8277  1
  Br  Br9  1  1.1094  0.1563  0.2928  1
  Br  Br10  1  0.4814  0.3017  0.4143  1
  Br  Br11  1  0.6527  0.7426  0.7426  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/24f18ea9-20c5-4c2b-a696-452bad27e8b4.cif?v=1784063854984
- Over Ouro MCP: `download_asset(id="c80deb37-c3d0-49cd-adbe-b1cd3f5934c5")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="c80deb37-c3d0-49cd-adbe-b1cd3f5934c5")`, then pass it as `input_assets={"file": "c80deb37-c3d0-49cd-adbe-b1cd3f5934c5"}`.
- From Python: `ouro.files.retrieve("c80deb37-c3d0-49cd-adbe-b1cd3f5934c5")`