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U2(PdAu)5

Alexandria ALEX

Alex-ID: agm005273200 · Space group: Cm (#8)

Basic Information

Formula
U2(PdAu)5
Alex-ID
agm005273200
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
226.29
ų
Cell a
5.4298
Å
Cell b
5.4298
Å
Cell c
9.3923
Å
α angle
73.53
°
β angle
73.53
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(PdAu)5
U
2.00 · 16.7%
Pd
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.2613
eV/atom
Corrected total energy
-68.0624
eV
Raw total energy
-68.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.2598
Total magnetisation
4.7961
μB

Additional Information

Prototype ID

A2B5C5_115_spg8

Decomposition

PdAu17 UAu4 UPd3

Computed at

2023-05-06 01:02:12.984316

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: agm005273200).

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 agm005273200
data_agm005273200
_cell_length_a     5.42984
_cell_length_b     5.42984
_cell_length_c     9.39233
_cell_angle_alpha  73.52566
_cell_angle_beta   73.52566
_cell_angle_gamma  59.86021
_cell_volume       226.29338
_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 0.00465 0.00465 0.00283 1.00000
  U2 U 0.50276 0.50276 0.49915 1.00000
  Pd1 Pd 0.31260 0.31260 0.06234 1.00000
  Pd2 Pd 0.56302 0.56302 0.81516 1.00000
  Pd3 Pd 0.06196 0.06196 0.30985 1.00000
  Pd4 Pd 0.12187 0.12187 0.62577 1.00000
  Pd5 Pd 0.62202 0.62202 0.12268 1.00000
  Au1 Au 0.56377 0.06286 0.81487 1.00000
  Au2 Au 0.06249 0.55998 0.30959 1.00000
  Au3 Au 0.06286 0.56377 0.81487 1.00000
  Au4 Au 0.55998 0.06249 0.30959 1.00000
  Au5 Au 0.81202 0.81202 0.56329 1.00000
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