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Pr2UPdSe5

Alexandria ALEX

Alex-ID: agm005157089 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2UPdSe5
Alex-ID
agm005157089
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
447.95
ų
Cell a
4.0668
Å
Cell b
8.9129
Å
Cell c
12.6930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2UPdSe5
Pr
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-1.3972
eV/atom
Corrected total energy
-112.1529
eV
Raw total energy
-112.1529
eV

Electronic Structure

Indirect band gap
0.0111
eV
Direct band gap
0.0494
eV
DOS at Fermi level
14.2977
Total magnetisation
4.0220
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

U(Pd3Se4)2 Pr2USe5 UPd8 Pr2Se3

Computed at

2023-01-19 13:51:47.208585

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: agm005157089).

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 agm005157089
data_agm005157089
_cell_length_a     4.06680
_cell_length_b     8.91288
_cell_length_c     12.69297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18770
_cell_volume       447.94794
_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
  Pr1 Pr 0.89776 0.79552 0.85264 1.00000
  Pr2 Pr 0.12146 0.24291 0.69844 1.00000
  Pr3 Pr 0.10224 0.20448 0.35264 1.00000
  Pr4 Pr 0.87854 0.75709 0.19844 1.00000
  U1 U 0.82270 0.64540 0.52206 1.00000
  U2 U 0.17730 0.35460 0.02206 1.00000
  Pd1 Pd 0.55804 0.11609 0.92006 1.00000
  Pd2 Pd 0.44196 0.88391 0.42006 1.00000
  Se1 Se 0.34299 0.68598 0.02027 1.00000
  Se2 Se 0.69922 0.39844 0.86032 1.00000
  Se3 Se 0.49733 0.99466 0.74005 1.00000
  Se4 Se 0.30593 0.61185 0.68302 1.00000
  Se5 Se 0.98318 0.96636 0.52713 1.00000
  Se6 Se 0.65701 0.31402 0.52027 1.00000
  Se7 Se 0.30078 0.60156 0.36032 1.00000
  Se8 Se 0.50267 0.00534 0.24005 1.00000
  Se9 Se 0.69407 0.38815 0.18302 1.00000
  Se10 Se 0.01682 0.03364 0.02713 1.00000
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