Navigation

HEAS Data Platform · Materials Science Database

Rb3Pu2O9

Alexandria ALEX

Alex-ID: agm005609024 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Rb3Pu2O9
Alex-ID
agm005609024
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
591.38
ų
Cell a
6.4463
Å
Cell b
6.4463
Å
Cell c
16.4331
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pu2O9
Rb
6.00 · 21.4%
Pu
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-2.4412
eV/atom
Corrected total energy
-220.7348
eV
Raw total energy
-208.0935
eV

Electronic Structure

Indirect band gap
0.3184
eV
Direct band gap
0.3202
eV
DOS at Fermi level
4.3788
Total magnetisation
1.9087
μB

Additional Information

Prototype ID

A2B3C9_150_spg194

Decomposition

Rb3PuO5 RbPuO4 RbO4

Computed at

2023-06-16 19:31:08.679328

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: agm005609024).

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 agm005609024
data_agm005609024
_cell_length_a     6.44635
_cell_length_b     6.44627
_cell_length_c     16.43310
_cell_angle_alpha  90.00850
_cell_angle_beta   89.99351
_cell_angle_gamma  120.00041
_cell_volume       591.38495
_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 1.00000 1.00000 0.74993 1.00000
  Rb2 Rb 0.00000 0.00000 0.25007 1.00000
  Rb3 Rb 0.66667 0.33335 0.92720 1.00000
  Rb4 Rb 0.33333 0.66665 0.07280 1.00000
  Rb5 Rb 0.33334 0.66668 0.42719 1.00000
  Rb6 Rb 0.66666 0.33332 0.57281 1.00000
  Pu1 Pu 0.66666 0.33333 0.16214 1.00000
  Pu2 Pu 0.33334 0.66667 0.83786 1.00000
  Pu3 Pu 0.33332 0.66666 0.66199 1.00000
  Pu4 Pu 0.66668 0.33334 0.33801 1.00000
  O1 O 0.47462 0.94924 0.74995 1.00000
  O2 O 0.05076 0.52538 0.74991 1.00000
  O3 O 0.47462 0.52538 0.74991 1.00000
  O4 O 0.52538 0.05076 0.25005 1.00000
  O5 O 0.94924 0.47462 0.25009 1.00000
  O6 O 0.52538 0.47462 0.25009 1.00000
  O7 O 0.19228 0.38456 0.90213 1.00000
  O8 O 0.61544 0.80772 0.90215 1.00000
  O9 O 0.19228 0.80771 0.90215 1.00000
  O10 O 0.80772 0.61544 0.09787 1.00000
  O11 O 0.38456 0.19228 0.09785 1.00000
  O12 O 0.80772 0.19229 0.09785 1.00000
  O13 O 0.80773 0.61547 0.40228 1.00000
  O14 O 0.38454 0.19226 0.40227 1.00000
  O15 O 0.80772 0.19226 0.40226 1.00000
  O16 O 0.19227 0.38453 0.59772 1.00000
  O17 O 0.61546 0.80774 0.59773 1.00000
  O18 O 0.19228 0.80774 0.59774 1.00000
Get direct link