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Pa4Al12Pd

Alexandria ALEX

Alex-ID: agm006018944 · Space group: Im-3m (#229)

Basic Information

Formula
Pa4Al12Pd
Alex-ID
agm006018944
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
326.81
ų
Cell a
7.5158
Å
Cell b
7.5158
Å
Cell c
7.5158
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Al12Pd
Pa
4.00 · 23.5%
Al
12.00 · 70.6%
Pd
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3592
eV/atom
Corrected total energy
-94.2402
eV
Raw total energy
-94.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1288
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

Pa4Al12Pd

Computed at

2023-08-07 15:44:58.427773

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: agm006018944).

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 agm006018944
data_agm006018944
_cell_length_a     7.51575
_cell_length_b     7.51575
_cell_length_c     7.51575
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       326.80994
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.29595 0.29595 1.00000
  Al2 Al 1.00000 0.70405 0.70405 1.00000
  Al3 Al 0.70405 0.70405 0.00000 1.00000
  Al4 Al 0.29595 0.29595 1.00000 1.00000
  Al5 Al 0.29595 1.00000 0.29595 1.00000
  Al6 Al 0.70405 0.00000 0.70405 1.00000
  Al7 Al 0.50000 0.25000 0.75000 1.00000
  Al8 Al 0.50000 0.75000 0.25000 1.00000
  Al9 Al 0.75000 0.25000 0.50000 1.00000
  Al10 Al 0.25000 0.75000 0.50000 1.00000
  Al11 Al 0.75000 0.50000 0.25000 1.00000
  Al12 Al 0.25000 0.50000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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