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AlPd9

Alexandria ALEX

Alex-ID: agm042323975 · Space group: P-1 (#2)

Basic Information

Formula
AlPd9
Alex-ID
agm042323975
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
151.99
ų
Cell a
4.8027
Å
Cell b
4.8236
Å
Cell c
7.3530
Å
α angle
102.12
°
β angle
109.21
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPd9
Al
1.00 · 10.0%
Pd
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-53.0529
eV
Raw total energy
-53.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.1464
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB9_15_spg44

Decomposition

AlPd10 AlPd5

Computed at

2024-11-03 08:07:33.827508

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: agm042323975).

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 agm042323975
data_agm042323975
_cell_length_a     4.80265
_cell_length_b     4.82364
_cell_length_c     7.35296
_cell_angle_alpha  102.11543
_cell_angle_beta   109.20831
_cell_angle_gamma  99.68751
_cell_volume       151.99030
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.19941 0.59862 0.19572 1.00000
  Pd2 Pd 0.80059 0.40138 0.80428 1.00000
  Pd3 Pd 0.40134 0.70599 0.90132 1.00000
  Pd4 Pd 0.59866 0.29401 0.09868 1.00000
  Pd5 Pd 0.60157 0.80289 0.60443 1.00000
  Pd6 Pd 0.39843 0.19711 0.39557 1.00000
  Pd7 Pd 0.00000 0.50000 0.50000 1.00000
  Pd8 Pd 0.80605 0.89894 0.29562 1.00000
  Pd9 Pd 0.19395 0.10106 0.70438 1.00000
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