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Rb2U2PdSe6

Alexandria ALEX

Alex-ID: agm004584124 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2U2PdSe6
Alex-ID
agm004584124
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.96
ų
Cell a
6.8264
Å
Cell b
6.8264
Å
Cell c
8.3898
Å
α angle
98.46
°
β angle
98.46
°
γ angle
113.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U2PdSe6
Rb
2.00 · 18.2%
U
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-1.0185
eV/atom
Corrected total energy
-61.8515
eV
Raw total energy
-61.8515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.4788
Total magnetisation
3.9793
μB

Additional Information

Prototype ID

AB2C2D6_657_spg12

Decomposition

RbUSe3 RbUPdSe3

Computed at

2022-06-24 22:59:11.831581

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: agm004584124).

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 agm004584124
data_agm004584124
_cell_length_a     6.82639
_cell_length_b     6.82639
_cell_length_c     8.38984
_cell_angle_alpha  98.45512
_cell_angle_beta   98.45512
_cell_angle_gamma  113.31411
_cell_volume       345.95561
_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 0.81960 0.18040 0.00000 1.00000
  Rb2 Rb 0.18040 0.81960 0.00000 1.00000
  U1 U 0.33436 0.66564 0.50000 1.00000
  U2 U 0.66564 0.33436 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.67176 0.67176 0.73548 1.00000
  Se2 Se 0.06284 0.37228 0.67763 1.00000
  Se3 Se 0.32824 0.32824 0.26452 1.00000
  Se4 Se 0.37228 0.06284 0.67763 1.00000
  Se5 Se 0.93716 0.62772 0.32237 1.00000
  Se6 Se 0.62772 0.93716 0.32237 1.00000
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