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Al2Pd5

Alexandria ALEX

Alex-ID: agm003288596 · Space group: C2/c (#15)

Basic Information

Formula
Al2Pd5
Alex-ID
agm003288596
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.12
ų
Cell a
4.5749
Å
Cell b
7.3064
Å
Cell c
6.7394
Å
α angle
97.00
°
β angle
109.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Pd5
Al
4.00 · 28.6%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.6663
eV/atom
Corrected total energy
-76.2390
eV
Raw total energy
-76.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
5.5715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_159_spg15

Decomposition

Al3Pd7 AlPd5

Computed at

2022-01-15 18:15:43.504132

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: agm003288596).

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 agm003288596
data_agm003288596
_cell_length_a     4.57493
_cell_length_b     7.30640
_cell_length_c     6.73945
_cell_angle_alpha  96.99896
_cell_angle_beta   109.84117
_cell_angle_gamma  90.00000
_cell_volume       210.11596
_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 0.20970 0.40085 0.82685 1.00000
  Al2 Al 0.38285 0.09915 0.17315 1.00000
  Al3 Al 0.79030 0.59915 0.17315 1.00000
  Al4 Al 0.61715 0.90085 0.82685 1.00000
  Pd1 Pd 0.31672 0.44783 0.23960 1.00000
  Pd2 Pd 0.07712 0.05217 0.76040 1.00000
  Pd3 Pd 0.10149 0.68116 0.56598 1.00000
  Pd4 Pd 0.53551 0.81884 0.43402 1.00000
  Pd5 Pd 0.89851 0.31884 0.43402 1.00000
  Pd6 Pd 0.46449 0.18116 0.56598 1.00000
  Pd7 Pd 0.92288 0.94783 0.23960 1.00000
  Pd8 Pd 0.68328 0.55217 0.76040 1.00000
  Pd9 Pd 0.73881 0.25000 1.00000 1.00000
  Pd10 Pd 0.26119 0.75000 0.00000 1.00000
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