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Y3Al8Pd3

Alexandria ALEX

Alex-ID: agm005686532 · Space group: C2/m (#12)

Basic Information

Formula
Y3Al8Pd3
Alex-ID
agm005686532
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.93
ų
Cell a
4.4120
Å
Cell b
8.1564
Å
Cell c
8.2241
Å
α angle
68.88
°
β angle
74.44
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al8Pd3
Y
3.00 · 21.4%
Al
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.7064
eV/atom
Corrected total energy
-74.8211
eV
Raw total energy
-74.8211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Y3Al7Pd2 YAl3Pd2 Y4(Al8Pd3)3

Computed at

2023-06-29 09:21:47.471948

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: agm005686532).

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 agm005686532
data_agm005686532
_cell_length_a     4.41202
_cell_length_b     8.15638
_cell_length_c     8.22415
_cell_angle_alpha  68.87714
_cell_angle_beta   74.44070
_cell_angle_gamma  74.30810
_cell_volume       260.93106
_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
  Y1 Y 0.28723 0.72000 0.70555 1.00000
  Y2 Y 0.71277 0.28000 0.29445 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13539 0.15416 0.57506 1.00000
  Al2 Al 0.86461 0.84584 0.42494 1.00000
  Al3 Al 0.85103 0.43269 0.86526 1.00000
  Al4 Al 0.14897 0.56731 0.13474 1.00000
  Al5 Al 0.50437 0.66389 0.32737 1.00000
  Al6 Al 0.49563 0.33611 0.67263 1.00000
  Al7 Al 0.34820 0.02195 0.28165 1.00000
  Al8 Al 0.65180 0.97805 0.71835 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.64894 0.70621 0.99591 1.00000
  Pd3 Pd 0.35106 0.29379 0.00409 1.00000
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