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RbU2(PdSe3)2

Alexandria ALEX

Alex-ID: agm004575656 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbU2(PdSe3)2
Alex-ID
agm004575656
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.10
ų
Cell a
7.5106
Å
Cell b
6.9606
Å
Cell c
8.3475
Å
α angle
121.73
°
β angle
86.18
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU2(PdSe3)2
Rb
1.00 · 9.1%
U
2.00 · 18.2%
Pd
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.8186
eV/atom
Corrected total energy
-63.8777
eV
Raw total energy
-63.8777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.9304
Total magnetisation
0.9702
μB

Additional Information

Prototype ID

AB2C2D6_474_spg2

Decomposition

U(Pd3Se4)2 Rb2U6Pd4Se17 UPd8 RbUPdSe3

Computed at

2022-06-24 23:14:04.430121

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: agm004575656).

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 agm004575656
data_agm004575656
_cell_length_a     7.51056
_cell_length_b     6.96055
_cell_length_c     8.34745
_cell_angle_alpha  121.73361
_cell_angle_beta   86.18382
_cell_angle_gamma  63.94548
_cell_volume       307.10282
_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 0.50000 0.00000 0.50000 1.00000
  U1 U 0.83647 0.31722 0.83058 1.00000
  U2 U 0.16353 0.68278 0.16942 1.00000
  Pd1 Pd 0.20879 0.84527 0.85682 1.00000
  Pd2 Pd 0.79121 0.15473 0.14318 1.00000
  Se1 Se 0.43261 0.81007 0.06585 1.00000
  Se2 Se 0.98134 0.39103 0.13909 1.00000
  Se3 Se 0.18842 0.78104 0.53395 1.00000
  Se4 Se 0.01866 0.60897 0.86091 1.00000
  Se5 Se 0.81158 0.21896 0.46605 1.00000
  Se6 Se 0.56739 0.18993 0.93415 1.00000
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