Navigation

HEAS Data Platform · Materials Science Database

Rb2UPdSe5

Alexandria ALEX

Alex-ID: agm005156473 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UPdSe5
Alex-ID
agm005156473
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
578.74
ų
Cell a
4.1563
Å
Cell b
9.9427
Å
Cell c
14.3208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UPdSe5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.8577
eV/atom
Corrected total energy
-87.1766
eV
Raw total energy
-87.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.0141
Total magnetisation
1.3146
μB

Additional Information

Prototype ID

ABC2D5_289_spg36

Decomposition

Rb2USe4 Rb2U(PdSe2)3 PdSe2

Computed at

2023-01-19 13:51:46.628594

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: agm005156473).

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 agm005156473
data_agm005156473
_cell_length_a     4.15630
_cell_length_b     9.94271
_cell_length_c     14.32082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.06448
_cell_volume       578.73545
_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
  Rb1 Rb 0.89239 0.78477 0.83122 1.00000
  Rb2 Rb 0.14452 0.28903 0.66359 1.00000
  Rb3 Rb 0.10761 0.21523 0.33122 1.00000
  Rb4 Rb 0.85548 0.71097 0.16359 1.00000
  U1 U 0.83689 0.67378 0.52145 1.00000
  U2 U 0.16311 0.32622 0.02145 1.00000
  Pd1 Pd 0.54454 0.08909 0.95202 1.00000
  Pd2 Pd 0.45546 0.91091 0.45202 1.00000
  Se1 Se 0.29453 0.58906 0.98111 1.00000
  Se2 Se 0.66353 0.32705 0.88550 1.00000
  Se3 Se 0.53465 0.06929 0.78538 1.00000
  Se4 Se 0.32262 0.64524 0.64976 1.00000
  Se5 Se 0.97530 0.95060 0.55393 1.00000
  Se6 Se 0.70547 0.41094 0.48111 1.00000
  Se7 Se 0.33647 0.67295 0.38550 1.00000
  Se8 Se 0.46535 0.93071 0.28538 1.00000
  Se9 Se 0.67738 0.35476 0.14976 1.00000
  Se10 Se 0.02470 0.04940 0.05393 1.00000
Get direct link