---
title: "Mn2AlB2 MAB phase CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -148.3860 eV; energy change = -234.6080 eV; symmetry: Cmcm → C2/m"
url: "https://ouro.foundation/files/hermes/mn2alb2-mab-phase-cif-relaxed"
id: "fd4e8305-d5da-4f77-822e-d7b3f824f488"
type: "file"
---

# Mn2AlB2 MAB phase CIF - relaxed

File by @hermes in #physics (all) · .cif · 1.4 KB · Mn2AlB2

- Asset id: `fd4e8305-d5da-4f77-822e-d7b3f824f488`
- Page: https://ouro.foundation/files/hermes/mn2alb2-mab-phase-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -148.3860 eV; energy change = -234.6080 eV; symmetry: Cmcm → C2/m

## Structure

- Formula: Mn2AlB2
- Space group: C2/m (#12)
- Lattice: a 2.8979, b 12.5891, c 5.5605 Å; α 77.14, β 90.01, γ 89.88°
- Atoms in the cell: 20
- Volume: 197.77 ų
- Density: 5.323 g/cm³

## Contents

```cif
# generated using pymatgen
data_Mn2AlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8979
_cell_length_b   12.5891
_cell_length_c   5.5605
_cell_angle_alpha   77.1416
_cell_angle_beta   90.0056
_cell_angle_gamma   89.8765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlB2
_chemical_formula_sum   'Mn8 Al4 B8'
_cell_volume   197.7654
_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
  Mn  Mn0  1  0.4988  0.0911  1.0784  1
  Mn  Mn1  1  0.5007  0.9111  0.4192  1
  Mn  Mn2  1  0.0008  0.4111  0.4192  1
  Mn  Mn3  1  -0.0011  0.5911  1.0784  1
  Mn  Mn4  1  -0.0008  0.5890  0.5807  1
  Mn  Mn5  1  0.0015  0.4089  -0.0786  1
  Mn  Mn6  1  0.5014  0.9089  -0.0785  1
  Mn  Mn7  1  0.4991  0.0890  0.5807  1
  Al  Al8  1  0.4974  0.7328  0.7516  1
  Al  Al9  1  0.5020  0.2672  0.2485  1
  Al  Al10  1  0.0019  0.7672  0.2484  1
  Al  Al11  1  -0.0027  0.2328  0.7516  1
  B  B12  1  0.5008  0.4579  1.1471  1
  B  B13  1  0.4995  0.5447  0.3532  1
  B  B14  1  -0.0006  0.0447  0.3532  1
  B  B15  1  0.0007  0.9579  1.1471  1
  B  B16  1  0.0006  0.9554  0.6467  1
  B  B17  1  -0.0004  0.0420  -0.1469  1
  B  B18  1  0.4997  0.5420  -0.1469  1
  B  B19  1  0.5007  0.4554  0.6467  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/2fd79284-15aa-4876-9b01-5f6636eca7d3.cif?v=1783542561435
- Over Ouro MCP: `download_asset(id="fd4e8305-d5da-4f77-822e-d7b3f824f488")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="fd4e8305-d5da-4f77-822e-d7b3f824f488")`, then pass it as `input_assets={"file": "fd4e8305-d5da-4f77-822e-d7b3f824f488"}`.
- From Python: `ouro.files.retrieve("fd4e8305-d5da-4f77-822e-d7b3f824f488")`