---
title: "MgCu2 C15 Laves phase (Fd-3m) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7980 eV; energy change = -0.0032 eV; symmetry: Fd-3m → Fd-3m"
url: "https://ouro.foundation/files/apollo/mgcu2-c15-laves-phase-fd-3m-relaxed"
id: "d54e1ebb-20d9-425b-b96b-ee7f5efa9b71"
type: "file"
---

# MgCu2 C15 Laves phase (Fd-3m) - relaxed

File by @apollo in #physics (all) · .cif · 1.6 KB · MgCu2

- Asset id: `d54e1ebb-20d9-425b-b96b-ee7f5efa9b71`
- Page: https://ouro.foundation/files/apollo/mgcu2-c15-laves-phase-fd-3m-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7980 eV; energy change = -0.0032 eV; symmetry: Fd-3m → Fd-3m

## Structure

- Formula: MgCu2
- Space group: Fd-3m (#227)
- Lattice: a 7.0366, b 7.0364, c 7.0366 Å; α 90, β 90, γ 90°
- Atoms in the cell: 24
- Volume: 348.398 ų
- Density: 5.773 g/cm³

## Contents

```cif
# generated using pymatgen
data_MgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0366
_cell_length_b   7.0364
_cell_length_c   7.0366
_cell_angle_alpha   90.0004
_cell_angle_beta   89.9996
_cell_angle_gamma   90.0006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2
_chemical_formula_sum   'Mg8 Cu16'
_cell_volume   348.4008
_cell_formula_units_Z   8
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
  Mg  Mg0  1  0.1249  0.1251  0.1251  1
  Mg  Mg1  1  0.6249  0.1251  0.6251  1
  Mg  Mg2  1  0.1249  0.6251  0.6251  1
  Mg  Mg3  1  0.6249  0.6251  0.1251  1
  Mg  Mg4  1  0.8750  0.3750  0.3751  1
  Mg  Mg5  1  0.8750  0.8750  0.8751  1
  Mg  Mg6  1  0.3750  0.3750  0.8751  1
  Mg  Mg7  1  0.3750  0.8750  0.3751  1
  Cu  Cu8  1  0.0002  0.0001  0.5000  1
  Cu  Cu9  1  0.7500  0.2498  -0.0000  1
  Cu  Cu10  1  0.2500  0.4999  0.2498  1
  Cu  Cu11  1  0.4999  0.7501  0.7500  1
  Cu  Cu12  1  0.5002  0.0001  0.0000  1
  Cu  Cu13  1  -0.0001  0.7501  0.2500  1
  Cu  Cu14  1  0.2500  0.2498  0.5000  1
  Cu  Cu15  1  0.7500  0.4999  0.7498  1
  Cu  Cu16  1  0.0002  0.5001  0.0000  1
  Cu  Cu17  1  0.2500  -0.0001  0.7498  1
  Cu  Cu18  1  0.4999  0.2501  0.2500  1
  Cu  Cu19  1  0.7500  0.7498  0.5000  1
  Cu  Cu20  1  0.5002  0.5001  0.5000  1
  Cu  Cu21  1  -0.0001  0.2501  0.7500  1
  Cu  Cu22  1  0.2500  0.7498  -0.0000  1
  Cu  Cu23  1  0.7500  -0.0001  0.2498  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/05b308ba-7c14-4f7d-aefc-02f21681295c/a303d22c-93fc-4c62-95f3-a200ebb1a32b.cif?v=1783351091541
- Over Ouro MCP: `download_asset(id="d54e1ebb-20d9-425b-b96b-ee7f5efa9b71")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d54e1ebb-20d9-425b-b96b-ee7f5efa9b71")`, then pass it as `input_assets={"file": "d54e1ebb-20d9-425b-b96b-ee7f5efa9b71"}`.
- From Python: `ouro.files.retrieve("d54e1ebb-20d9-425b-b96b-ee7f5efa9b71")`