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Rb2PuAlSe4

Alexandria ALEX

Alex-ID: agm004869697 · Space group: Imma (#74)

Basic Information

Formula
Rb2PuAlSe4
Alex-ID
agm004869697
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
467.42
ų
Cell a
8.7214
Å
Cell b
8.7215
Å
Cell c
8.9586
Å
α angle
120.91
°
β angle
120.91
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuAlSe4
Rb
4.00 · 25.0%
Pu
2.00 · 12.5%
Al
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2385
eV/atom
Formation energy
-1.0688
eV/atom
Corrected total energy
-85.0507
eV
Raw total energy
-85.0507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
17.1223
Total magnetisation
9.9740
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbPuSe2 RbAlSe2

Computed at

2023-01-21 17:47:47.624521

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: agm004869697).

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 agm004869697
data_agm004869697
_cell_length_a     8.72139
_cell_length_b     8.72146
_cell_length_c     8.95857
_cell_angle_alpha  120.90787
_cell_angle_beta   120.90651
_cell_angle_gamma  90.19460
_cell_volume       467.41833
_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 1.00000 0.00000 1.00000
  Rb2 Rb 0.50000 1.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 1.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 1.00000 1.00000 1.00000 1.00000
  Se1 Se 0.19003 0.75168 0.97096 1.00000
  Se2 Se 0.74832 0.30997 0.52912 1.00000
  Se3 Se 0.25168 0.69003 0.47088 1.00000
  Se4 Se 0.80997 0.24832 0.02904 1.00000
  Se5 Se 0.76185 0.73737 0.94458 1.00000
  Se6 Se 0.76260 0.73820 0.55544 1.00000
  Se7 Se 0.23740 0.26181 0.44456 1.00000
  Se8 Se 0.23816 0.26263 0.05543 1.00000
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