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UAl6Pd

Alexandria ALEX

Alex-ID: agm002196554 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UAl6Pd
Alex-ID
agm002196554
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.60
ų
Cell a
4.2481
Å
Cell b
4.2481
Å
Cell c
8.2900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl6Pd
U
1.00 · 12.5%
Al
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-41.0551
eV
Raw total energy
-41.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
13.1284
Total magnetisation
2.4570
μB

Additional Information

Prototype ID

ABC6_37_spg123

Decomposition

Al21Pd8 UAl2 Al

Computed at

2018-07-01 02:36:51

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: agm002196554).

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 agm002196554
data_agm002196554
_cell_length_a     4.24805
_cell_length_b     4.24805
_cell_length_c     8.29005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.60182
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.67112 1.00000
  Al2 Al 0.00000 0.50000 0.67112 1.00000
  Al3 Al 0.50000 0.50000 0.14500 1.00000
  Al4 Al 0.50000 0.50000 0.85500 1.00000
  Al5 Al 0.00000 0.50000 0.32888 1.00000
  Al6 Al 0.50000 0.00000 0.32888 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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