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Mg4Au5

Alexandria ALEX

Alex-ID: agm005504531 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Au5
Alex-ID
agm005504531
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.40
ų
Cell a
6.6038
Å
Cell b
6.6038
Å
Cell c
6.6038
Å
α angle
96.06
°
β angle
96.06
°
γ angle
142.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Au5
Mg
4.00 · 44.4%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.4204
eV/atom
Corrected total energy
-26.5489
eV
Raw total energy
-26.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Mg2Au3 MgAu

Computed at

2023-03-19 13:32:24.782717

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: agm005504531).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005504531
data_agm005504531
_cell_length_a     6.60381
_cell_length_b     6.60381
_cell_length_c     6.60381
_cell_angle_alpha  96.06054
_cell_angle_beta   96.06054
_cell_angle_gamma  142.07739
_cell_volume       167.39581
_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
  Mg1 Mg 0.00000 0.31113 0.31113 1.00000
  Mg2 Mg 0.00000 0.68887 0.68887 1.00000
  Mg3 Mg 0.31113 0.00000 0.31113 1.00000
  Mg4 Mg 0.68887 0.00000 0.68887 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.32981 0.32981 0.65963 1.00000
  Au3 Au 0.32981 0.67019 0.00000 1.00000
  Au4 Au 0.67019 0.32981 0.00000 1.00000
  Au5 Au 0.67019 0.67019 0.34037 1.00000
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