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U2CuPd8

Alexandria ALEX

Alex-ID: agm005990116 · Space group: Immm (#71)

Basic Information

Formula
U2CuPd8
Alex-ID
agm005990116
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.51
ų
Cell a
4.0908
Å
Cell b
7.9318
Å
Cell c
7.4732
Å
α angle
122.05
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CuPd8
U
2.00 · 18.2%
Pd
8.00 · 72.7%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.2898
eV/atom
Corrected total energy
-71.4664
eV
Raw total energy
-71.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
16.0533
Total magnetisation
3.6276
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

UCuPd6 UPd3 Cu

Computed at

2023-10-13 01:46:44.190667

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: agm005990116).

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 agm005990116
data_agm005990116
_cell_length_a     4.09081
_cell_length_b     7.93178
_cell_length_c     7.47322
_cell_angle_alpha  122.05128
_cell_angle_beta   105.88443
_cell_angle_gamma  90.00000
_cell_volume       194.51447
_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 0.15409 0.65408 0.30817 1.00000
  U2 U 0.84591 0.34592 0.69183 1.00000
  Pd1 Pd 0.65754 0.91166 0.31508 1.00000
  Pd2 Pd 0.34246 0.59658 0.68493 1.00000
  Pd3 Pd 0.18017 0.18017 0.36034 1.00000
  Pd4 Pd 1.00000 0.23272 0.99999 1.00000
  Pd5 Pd 0.81983 0.81983 0.63966 1.00000
  Pd6 Pd 0.65754 0.40342 0.31507 1.00000
  Pd7 Pd 0.34246 0.08834 0.68492 1.00000
  Pd8 Pd 0.00000 0.76728 0.00001 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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