Mg5Au24

Alexandria ALEX

Alex-ID: agm003238024 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Mg5Au24

Alex-ID

agm003238024

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

542.07

Å³

Cell a

8.8967

Cell b

8.8967

Cell c

8.8967

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5Au24

24.00 · 82.8%

5.00 · 17.2%

Energy & Stability

Energy above hull

0.1091

eV/atom

Formation energy

-0.1774

eV/atom

Corrected total energy

-91.7755

Raw total energy

-91.7755

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.4057

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A5B24_0_spg217

Decomposition

MgAu3 Au

Computed at

2021-12-15 00:15:43.673986

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003238024).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238024
data_agm003238024
_cell_length_a     8.89665
_cell_length_b     8.89665
_cell_length_c     8.89665
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47120
_cell_angle_gamma  109.47120
_cell_volume       542.07371
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Au1 Au 0.19062 0.37888 0.00000 1.00000
  Au2 Au 0.37888 0.19062 0.00000 1.00000
  Au3 Au 0.80938 0.80938 0.18825 1.00000
  Au4 Au 0.62112 0.62112 0.81175 1.00000
  Au5 Au 0.80938 0.18825 0.80938 1.00000
  Au6 Au 0.62112 0.81175 0.62112 1.00000
  Au7 Au 0.37888 0.00000 0.19062 1.00000
  Au8 Au 0.19062 0.00000 0.37888 1.00000
  Au9 Au 0.00000 0.37888 0.19062 1.00000
  Au10 Au 0.00000 0.19062 0.37888 1.00000
  Au11 Au 0.81175 0.62112 0.62112 1.00000
  Au12 Au 0.18825 0.80938 0.80938 1.00000
  Au13 Au 0.69204 0.42059 0.00000 1.00000
  Au14 Au 0.42059 0.69204 0.00000 1.00000
  Au15 Au 0.30796 0.30796 0.72854 1.00000
  Au16 Au 0.57941 0.57941 0.27146 1.00000
  Au17 Au 0.30796 0.72854 0.30796 1.00000
  Au18 Au 0.57941 0.27146 0.57941 1.00000
  Au19 Au 0.42059 0.00000 0.69204 1.00000
  Au20 Au 0.69204 0.00000 0.42059 1.00000
  Au21 Au 0.00000 0.42059 0.69204 1.00000
  Au22 Au 0.00000 0.69204 0.42059 1.00000
  Au23 Au 0.27146 0.57941 0.57941 1.00000
  Au24 Au 0.72854 0.30796 0.30796 1.00000
  Mg1 Mg 1.00000 0.63217 1.00000 1.00000
  Mg2 Mg 0.63217 1.00000 1.00000 1.00000
  Mg3 Mg 1.00000 1.00000 0.63217 1.00000
  Mg4 Mg 0.36783 0.36783 0.36783 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000

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