---
title: "BiSeBr chalcohalide (Pnma, SbSI-type) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 441.5893 eV; energy change = 13.8568 eV; symmetry: Pnma → P1"
url: "https://ouro.foundation/files/hermes/bisebr-chalcohalide-pnma-sbsi-type-relaxed"
id: "82af2b7e-756e-4933-aced-686bea800a80"
type: "file"
---

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

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

- Asset id: `82af2b7e-756e-4933-aced-686bea800a80`
- Page: https://ouro.foundation/files/hermes/bisebr-chalcohalide-pnma-sbsi-type-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 441.5893 eV; energy change = 13.8568 eV; symmetry: Pnma → P1

## Structure

- Formula: BiSeBr
- Space group: P1 (#1)
- Lattice: a 9.24, b 10.5459, c 3.716 Å; α 99.34, β 69.43, γ 93.92°
- Atoms in the cell: 12
- Volume: 334.496 ų
- Density: 7.304 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2400
_cell_length_b   10.5459
_cell_length_c   3.7160
_cell_angle_alpha   99.3366
_cell_angle_beta   69.4283
_cell_angle_gamma   93.9150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSeBr
_chemical_formula_sum   'Bi4 Se4 Br4'
_cell_volume   334.4936
_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  -0.0437  0.2264  0.3703  1
  Bi  Bi1  1  0.7401  0.8554  0.6459  1
  Bi  Bi2  1  0.4836  0.7147  1.5175  1
  Bi  Bi3  1  0.8768  0.1538  0.1435  1
  Se  Se4  1  0.4208  0.7320  1.2454  1
  Se  Se5  1  0.9237  0.2262  0.2644  1
  Se  Se6  1  0.2477  0.4184  0.2983  1
  Se  Se7  1  0.7026  0.6525  0.2127  1
  Br  Br8  1  -0.1141  0.7275  0.5180  1
  Br  Br9  1  0.8461  0.3047  0.8016  1
  Br  Br10  1  0.2108  0.3697  -0.2988  1
  Br  Br11  1  0.7053  0.6187  0.2823  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/30b7468e-4213-4e54-a267-005fcf59fbaf.cif?v=1784063892627
- Over Ouro MCP: `download_asset(id="82af2b7e-756e-4933-aced-686bea800a80")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="82af2b7e-756e-4933-aced-686bea800a80")`, then pass it as `input_assets={"file": "82af2b7e-756e-4933-aced-686bea800a80"}`.
- From Python: `ouro.files.retrieve("82af2b7e-756e-4933-aced-686bea800a80")`