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Al2Pd4Au3

Alexandria ALEX

Alex-ID: agm005667555 · Space group: C2/m (#12)

Basic Information

Formula
Al2Pd4Au3
Alex-ID
agm005667555
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.38
ų
Cell a
3.8447
Å
Cell b
4.8066
Å
Cell c
8.7212
Å
α angle
78.83
°
β angle
90.00
°
γ angle
66.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Pd4Au3
Al
2.00 · 22.2%
Pd
4.00 · 44.4%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-42.3213
eV
Raw total energy
-42.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_140_spg12

Decomposition

AlPd2 Au

Computed at

2023-06-26 16:47:31.886286

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: agm005667555).

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 agm005667555
data_agm005667555
_cell_length_a     3.84469
_cell_length_b     4.80662
_cell_length_c     8.72119
_cell_angle_alpha  78.83099
_cell_angle_beta   90.00005
_cell_angle_gamma  66.42579
_cell_volume       144.38000
_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 0.32701 0.34597 0.78112 1.00000
  Al2 Al 0.67299 0.65403 0.21888 1.00000
  Pd1 Pd 0.68015 0.63969 0.88245 1.00000
  Pd2 Pd 0.01631 0.96740 0.31657 1.00000
  Pd3 Pd 0.98369 0.03260 0.68343 1.00000
  Pd4 Pd 0.31985 0.36031 0.11755 1.00000
  Au1 Au 0.34051 0.31899 0.44371 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.65949 0.68101 0.55629 1.00000
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