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Al2(PdAu)5

Alexandria ALEX

Alex-ID: agm005653490 · Space group: C2/m (#12)

Basic Information

Formula
Al2(PdAu)5
Alex-ID
agm005653490
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.68
ų
Cell a
4.0955
Å
Cell b
8.1624
Å
Cell c
6.5675
Å
α angle
71.19
°
β angle
71.83
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(PdAu)5
Al
2.00 · 16.7%
Pd
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.3661
eV/atom
Corrected total energy
-54.2353
eV
Raw total energy
-54.2353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PdAu5 AlPd2

Computed at

2023-06-18 20:41:45.535496

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: agm005653490).

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 agm005653490
data_agm005653490
_cell_length_a     4.09553
_cell_length_b     8.16238
_cell_length_c     6.56753
_cell_angle_alpha  71.19038
_cell_angle_beta   71.83222
_cell_angle_gamma  75.47049
_cell_volume       194.68406
_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 0.84420 0.50272 0.80888 1.00000
  Al2 Al 0.15580 0.49728 0.19112 1.00000
  Pd1 Pd 0.91847 0.74166 0.42139 1.00000
  Pd2 Pd 0.25107 0.71845 0.77940 1.00000
  Pd3 Pd 0.74893 0.28155 0.22060 1.00000
  Pd4 Pd 0.08153 0.25834 0.57861 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.40848 0.26199 0.92104 1.00000
  Au3 Au 0.33236 0.99842 0.33685 1.00000
  Au4 Au 0.66764 0.00158 0.66315 1.00000
  Au5 Au 0.59152 0.73801 0.07896 1.00000
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