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U(CuPd4)2

Alexandria ALEX

Alex-ID: agm005846151 · Space group: C2/m (#12)

Basic Information

Formula
U(CuPd4)2
Alex-ID
agm005846151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.40
ų
Cell a
4.1523
Å
Cell b
6.2465
Å
Cell c
7.2579
Å
α angle
106.38
°
β angle
106.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CuPd4)2
U
1.00 · 9.1%
Cu
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-64.3274
eV
Raw total energy
-64.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.3507
Total magnetisation
0.6637
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Cu2Pd UCuPd6 UPd8

Computed at

2023-09-26 16:32:08

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: agm005846151).

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 agm005846151
data_agm005846151
_cell_length_a     4.15233
_cell_length_b     6.24651
_cell_length_c     7.25795
_cell_angle_alpha  106.37937
_cell_angle_beta   106.62184
_cell_angle_gamma  90.00000
_cell_volume       172.39863
_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 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.22587 0.63954 0.45174 1.00000
  Cu2 Cu 0.77413 0.36046 0.54826 1.00000
  Pd1 Pd 0.59674 0.45681 0.19349 1.00000
  Pd2 Pd 0.31894 0.07554 0.63787 1.00000
  Pd3 Pd 0.14314 0.20125 0.28627 1.00000
  Pd4 Pd 0.04718 0.73067 0.09437 1.00000
  Pd5 Pd 0.85686 0.79875 0.71373 1.00000
  Pd6 Pd 0.68106 0.92446 0.36213 1.00000
  Pd7 Pd 0.40326 0.54319 0.80651 1.00000
  Pd8 Pd 0.95282 0.26933 0.90563 1.00000
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