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Al4GaAu8

Alexandria ALEX

Alex-ID: agm097768053 · Space group: P1 (#1)

Basic Information

Formula
Al4GaAu8
Alex-ID
agm097768053
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.10
ų
Cell a
4.7741
Å
Cell b
7.5042
Å
Cell c
7.6723
Å
α angle
59.22
°
β angle
88.88
°
γ angle
89.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4GaAu8
Al
4.00 · 30.8%
Ga
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-47.5723
eV
Raw total energy
-47.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Al2GaAu3 AlAu2 GaAu

Computed at

2025-06-02 05:15:45

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: agm097768053).

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 agm097768053
data_agm097768053
_cell_length_a     4.77411
_cell_length_b     7.50419
_cell_length_c     7.67230
_cell_angle_alpha  59.22060
_cell_angle_beta   88.87682
_cell_angle_gamma  89.05160
_cell_volume       236.09777
_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
  Al1 Al 0.95146 0.04224 0.94108 1.00000
  Al2 Al 0.95154 0.01246 0.56777 1.00000
  Al3 Al 0.13611 0.58122 0.82359 1.00000
  Al4 Al 0.88451 0.40740 0.53920 1.00000
  Ga1 Ga 0.47320 0.86606 0.17933 1.00000
  Au1 Au 0.34738 0.18726 0.66921 1.00000
  Au2 Au 0.17919 0.20916 0.13567 1.00000
  Au3 Au 0.43898 0.86332 0.53724 1.00000
  Au4 Au 0.17711 0.58037 0.17368 1.00000
  Au5 Au 0.65648 0.38264 0.85810 1.00000
  Au6 Au 0.66752 0.31838 0.29038 1.00000
  Au7 Au 0.69054 0.75529 0.91097 1.00000
  Au8 Au 0.94599 0.79420 0.37378 1.00000
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