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Mg2Al3Au4

Alexandria ALEX

Alex-ID: agm005664037 · Space group: Cmce (#64)

Basic Information

Formula
Mg2Al3Au4
Alex-ID
agm005664037
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
336.25
ų
Cell a
8.1360
Å
Cell b
5.8083
Å
Cell c
8.1961
Å
α angle
90.00
°
β angle
119.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Al3Au4
Mg
4.00 · 22.2%
Al
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-62.1361
eV
Raw total energy
-62.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1126_spg64

Decomposition

Mg5AlAu6 MgAlAu2 Al2Au

Computed at

2023-06-27 10:05:51.689378

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: agm005664037).

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 agm005664037
data_agm005664037
_cell_length_a     8.13602
_cell_length_b     5.80833
_cell_length_c     8.19613
_cell_angle_alpha  90.00000
_cell_angle_beta   119.75768
_cell_angle_gamma  90.00000
_cell_volume       336.24707
_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 0.10590 0.54664 0.21179 1.00000
  Mg2 Mg 0.89410 0.45336 0.78821 1.00000
  Mg3 Mg 0.39410 0.04664 0.78821 1.00000
  Mg4 Mg 0.60590 0.95336 0.21179 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.51839 0.75000 0.53679 1.00000
  Al4 Al 0.98161 0.25000 0.46321 1.00000
  Al5 Al 0.48161 0.25000 0.46321 1.00000
  Al6 Al 0.01839 0.75000 0.53679 1.00000
  Au1 Au 0.70477 0.75000 0.90954 1.00000
  Au2 Au 0.79523 0.25000 0.09046 1.00000
  Au3 Au 0.29523 0.25000 0.09046 1.00000
  Au4 Au 0.20477 0.75000 0.90954 1.00000
  Au5 Au 0.19053 0.97416 0.38106 1.00000
  Au6 Au 0.80947 0.02584 0.61894 1.00000
  Au7 Au 0.30947 0.47416 0.61894 1.00000
  Au8 Au 0.69053 0.52584 0.38106 1.00000
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