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Rb2U(PdS3)2

Alexandria ALEX

Alex-ID: agm004578422 · Space group: R-3m (#166)

Basic Information

Formula
Rb2U(PdS3)2
Alex-ID
agm004578422
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
309.86
ų
Cell a
7.3840
Å
Cell b
7.3728
Å
Cell c
7.8373
Å
α angle
118.10
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U(PdS3)2
Rb
2.00 · 18.2%
U
1.00 · 9.1%
Pd
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-1.1173
eV/atom
Corrected total energy
-60.6642
eV
Raw total energy
-56.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
8.1063
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2U(PdS2)3 PdS2 Rb2US4

Computed at

2022-06-25 02:06:50.075192

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: agm004578422).

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 agm004578422
data_agm004578422
_cell_length_a     7.38397
_cell_length_b     7.37285
_cell_length_c     7.83731
_cell_angle_alpha  118.09909
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04990
_cell_volume       309.85974
_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 0.73500 0.47001 0.20538 1.00000
  Rb2 Rb 0.26500 0.52999 0.79462 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.92356 0.84712 0.76868 1.00000
  Pd2 Pd 0.07644 0.15288 0.23132 1.00000
  S1 S 0.73601 0.47201 0.73563 1.00000
  S2 S 0.26442 0.99887 0.26342 1.00000
  S3 S 0.26555 0.00113 0.73658 1.00000
  S4 S 0.73558 0.00113 0.73658 1.00000
  S5 S 0.73445 0.99887 0.26342 1.00000
  S6 S 0.26399 0.52799 0.26437 1.00000
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