---
title: "MnAl tau-phase - calibration CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -13.3716 eV; energy change = -2.5815 eV; symmetry: P4/mmm → Pm-3m"
url: "https://ouro.foundation/files/mmoderwell/mnal-tau-phase-calibration-cif-relaxed"
id: "d8e43b40-186f-452d-93d4-241c525d4dc1"
type: "file"
---

# MnAl tau-phase - calibration CIF - relaxed

File by @mmoderwell in #permanent-magnets (all) · .cif · 707 B · MnAl

- Asset id: `d8e43b40-186f-452d-93d4-241c525d4dc1`
- Page: https://ouro.foundation/files/mmoderwell/mnal-tau-phase-calibration-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -13.3716 eV; energy change = -2.5815 eV; symmetry: P4/mmm → Pm-3m

## Structure

- Formula: MnAl
- Space group: Pm-3m (#221)
- Lattice: a 2.9679, b 2.9667, c 2.9094 Å; α 90, β 90, γ 90.01°
- Atoms in the cell: 2
- Volume: 25.617 ų
- Density: 5.31 g/cm³

## Contents

```cif
# generated using pymatgen
data_MnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9679
_cell_length_b   2.9667
_cell_length_c   2.9094
_cell_angle_alpha   89.9951
_cell_angle_beta   89.9970
_cell_angle_gamma   90.0063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl
_chemical_formula_sum   'Mn1 Al1'
_cell_volume   25.6173
_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  -0.0001  -0.0001  -0.0001  1
  Al  Al1  1  0.5001  0.5001  0.5001  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/ced9ad1a-d7e5-4e02-97bc-a6cf46233f52.cif?v=1781355042204
- Over Ouro MCP: `download_asset(id="d8e43b40-186f-452d-93d4-241c525d4dc1")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d8e43b40-186f-452d-93d4-241c525d4dc1")`, then pass it as `input_assets={"file": "d8e43b40-186f-452d-93d4-241c525d4dc1"}`.
- From Python: `ouro.files.retrieve("d8e43b40-186f-452d-93d4-241c525d4dc1")`