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AcAl2GaAu5

Alexandria ALEX

Alex-ID: agm005178496 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AcAl2GaAu5
Alex-ID
agm005178496
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.67
ų
Cell a
4.7970
Å
Cell b
6.2942
Å
Cell c
7.7350
Å
α angle
114.01
°
β angle
108.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2GaAu5
Ac
1.00 · 11.1%
Al
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-34.3260
eV
Raw total energy
-34.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Al2GaAu3 Ac(GaAu)2 AlAu Ac2(AlAu3)3

Computed at

2023-01-06 13:05:22.225605

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: agm005178496).

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 agm005178496
data_agm005178496
_cell_length_a     4.79697
_cell_length_b     6.29422
_cell_length_c     7.73498
_cell_angle_alpha  114.00821
_cell_angle_beta   108.06425
_cell_angle_gamma  90.00000
_cell_volume       200.67213
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.19002 0.19002 0.38003 1.00000
  Al2 Al 0.80998 0.80998 0.61997 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66386 0.91440 0.32771 1.00000
  Au2 Au 0.33614 0.08560 0.67229 1.00000
  Au3 Au 0.33614 0.58668 0.67229 1.00000
  Au4 Au 0.66386 0.41332 0.32771 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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