---
title: "Relaxed MnBi (P6/mmm) - relaxed"
description: "Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -11.4415 eV; energy change = -0.0032 eV; symmetry: P6/mmm → P6/mmm"
url: "https://ouro.foundation/files/mmoderwell/relaxed-mnbi-p6-mmm-relaxed"
id: "da04d313-8ebf-4502-8fb0-0e5acfa1897e"
type: "file"
---

# Relaxed MnBi (P6/mmm) - relaxed

File by @mmoderwell in #thermoelectrics (all) · .cif · 705 B · MnBi

- Asset id: `da04d313-8ebf-4502-8fb0-0e5acfa1897e`
- Page: https://ouro.foundation/files/mmoderwell/relaxed-mnbi-p6-mmm-relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -11.4415 eV; energy change = -0.0032 eV; symmetry: P6/mmm → P6/mmm

## Structure

- Formula: MnBi
- Space group: P6/mmm (#191)
- Lattice: a 3.2957, b 3.2956, c 5.7347 Å; α 90.03, β 89.97, γ 120°
- Atoms in the cell: 2
- Volume: 53.94 ų
- Density: 8.125 g/cm³

## Contents

```cif
# generated using pymatgen
data_MnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2957
_cell_length_b   3.2956
_cell_length_c   5.7347
_cell_angle_alpha   90.0333
_cell_angle_beta   89.9708
_cell_angle_gamma   120.0024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi
_chemical_formula_sum   'Mn1 Bi1'
_cell_volume   53.9404
_cell_formula_units_Z   1
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
  Mn  Mn0  1  1.0000  0.9999  1.0000  1
  Bi  Bi1  1  0.0000  0.0001  0.5000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/087c25b5-6d30-4a0a-8633-1f7e2af7ef6b.cif?v=1775848092212
- Over Ouro MCP: `download_asset(id="da04d313-8ebf-4502-8fb0-0e5acfa1897e")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="da04d313-8ebf-4502-8fb0-0e5acfa1897e")`, then pass it as `input_assets={"file": "da04d313-8ebf-4502-8fb0-0e5acfa1897e"}`.
- From Python: `ouro.files.retrieve("da04d313-8ebf-4502-8fb0-0e5acfa1897e")`