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Al2PdAu

Alexandria ALEX

Alex-ID: agm003612972 · Space group: C2/c (#15)

Basic Information

Formula
Al2PdAu
Alex-ID
agm003612972
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.29
ų
Cell a
7.3892
Å
Cell b
8.6670
Å
Cell c
6.0752
Å
α angle
137.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2PdAu
Al
8.00 · 50.0%
Pd
4.00 · 25.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.5283
eV/atom
Corrected total energy
-72.2983
eV
Raw total energy
-72.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
4.5107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4782_spg12

Decomposition

AlPd AlAu

Computed at

2022-04-14 02:41:14.926098

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: agm003612972).

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 agm003612972
data_agm003612972
_cell_length_a     7.38919
_cell_length_b     8.66704
_cell_length_c     6.07520
_cell_angle_alpha  137.01144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.28845
_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 0.32192 0.08964 0.64643 1.00000
  Al2 Al 0.17820 0.90999 0.85324 1.00000
  Al3 Al 0.82192 0.41036 0.85357 1.00000
  Al4 Al 0.67808 0.91036 0.35357 1.00000
  Al5 Al 0.82180 0.09001 0.14676 1.00000
  Al6 Al 0.67820 0.59001 0.64676 1.00000
  Al7 Al 0.32180 0.40999 0.35324 1.00000
  Al8 Al 0.17808 0.58964 0.14643 1.00000
  Pd1 Pd 0.03699 0.24974 0.99960 1.00000
  Pd2 Pd 0.46301 0.74974 0.49960 1.00000
  Pd3 Pd 0.96301 0.75026 0.00040 1.00000
  Pd4 Pd 0.53699 0.25026 0.50040 1.00000
  Au1 Au 0.62323 0.25022 0.00017 1.00000
  Au2 Au 0.12323 0.24978 0.49983 1.00000
  Au3 Au 0.37677 0.74978 0.99983 1.00000
  Au4 Au 0.87677 0.75022 0.50017 1.00000
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