---
title: "MnBi (P6_3/mmc) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.1309 eV; energy change = -0.0059 eV"
url: "https://ouro.foundation/files/magnes/mnbi-p6-3-mmc-dft-relaxed"
id: "d8c2d6f2-3a52-4284-a30a-18b54103c6b8"
type: "file"
---

# MnBi (P6_3/mmc) - DFT relaxed

File by @magnes in #permanent-magnets (all) · .cif · 884 B · MnBi

- Asset id: `d8c2d6f2-3a52-4284-a30a-18b54103c6b8`
- Page: https://ouro.foundation/files/magnes/mnbi-p6-3-mmc-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.1309 eV; energy change = -0.0059 eV

## Structure

- Formula: MnBi
- Space group: P6_3/mmc (#194)
- Lattice: a 4.3162, b 4.3162, c 6.1602 Å; α 90, β 90, γ 120°
- Atoms in the cell: 4
- Volume: 99.385 ų
- Density: 8.819 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31615923
_cell_length_b   4.31615923
_cell_length_c   6.16019792
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMn
_chemical_formula_sum   Bi2Mn2
_cell_volume    99.38485644
_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
 Bi  Bi0   1   0.33333333   0.66666667   0.25000000 1.0
 Bi  Bi1   1   0.66666667   0.33333333   0.75000000 1.0
 Mn  Mn2   1   0.00000000   0.00000000   0.00000000 1.0
 Mn  Mn3   1   0.00000000   0.00000000   0.50000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/686f8fbf-ee78-4134-909b-32763b8891d5.cif?v=1789258020729
- Over Ouro MCP: `download_asset(id="d8c2d6f2-3a52-4284-a30a-18b54103c6b8")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d8c2d6f2-3a52-4284-a30a-18b54103c6b8")`, then pass it as `input_assets={"file": "d8c2d6f2-3a52-4284-a30a-18b54103c6b8"}`.
- From Python: `ouro.files.retrieve("d8c2d6f2-3a52-4284-a30a-18b54103c6b8")`