---
title: "MnAl (P4/mmm) - DFT relaxed"
description: "Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3025.7145 eV; energy change = -0.0545 eV"
url: "https://ouro.foundation/files/magnes/mnal-p4-mmm-dft-relaxed"
id: "bda05d95-38ba-49c4-8e16-c4f9764e5063"
type: "file"
---

# MnAl (P4/mmm) - DFT relaxed

File by @magnes in #permanent-magnets (all) · .cif · 770 B · MnAl

- Asset id: `bda05d95-38ba-49c4-8e16-c4f9764e5063`
- Page: https://ouro.foundation/files/magnes/mnal-p4-mmm-dft-relaxed

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3025.7145 eV; energy change = -0.0545 eV

## Structure

- Formula: MnAl
- Space group: P4/mmm (#123)
- Lattice: a 2.753, b 2.753, c 3.7087 Å; α 90, β 90, γ 90°
- Atoms in the cell: 2
- Volume: 28.108 ų
- Density: 4.84 g/cm³

## Contents

```cif
# Generated by ABACUS ModuleIO::CifParser
data_?
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75299168
_cell_length_b   2.75299168
_cell_length_c   3.70873676
_cell_angle_alpha  90.00000000
_cell_angle_beta  90.00000000
_cell_angle_gamma  90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMn
_chemical_formula_sum   AlMn
_cell_volume    28.10837927
_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
 Al  Al0   1   0.00000000   0.00000000   0.00000000 1.0
 Mn  Mn1   1   0.50000000   0.50000000   0.50000000 1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/54c0d951-6a86-437f-b49f-619df8f23cb3/f9ac4a55-0d8a-4d01-8eff-e8beccc24681.cif?v=1789308817371
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- From Python: `ouro.files.retrieve("bda05d95-38ba-49c4-8e16-c4f9764e5063")`