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Rb3PuO4

Alexandria ALEX

Alex-ID: agm003555700 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Rb3PuO4
Alex-ID
agm003555700
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
207.28
ų
Cell a
6.7034
Å
Cell b
6.7034
Å
Cell c
6.7034
Å
α angle
87.21
°
β angle
123.10
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3PuO4
Rb
3.00 · 37.5%
Pu
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-2.2188
eV/atom
Corrected total energy
-54.8181
eV
Raw total energy
-52.0089
eV

Electronic Structure

Indirect band gap
0.1114
eV
Direct band gap
0.1196
eV
DOS at Fermi level
6.2054
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4_424_spg44

Decomposition

Rb3PuO4

Computed at

2022-03-22 22:23:51.430455

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: agm003555700).

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 agm003555700
data_agm003555700
_cell_length_a     6.70338
_cell_length_b     6.70338
_cell_length_c     6.70338
_cell_angle_alpha  87.21046
_cell_angle_beta   123.10189
_cell_angle_gamma  120.16804
_cell_volume       207.28177
_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 0.53872 0.22350 0.76222 1.00000
  Rb2 Rb 0.05643 0.00000 0.05643 1.00000
  Rb3 Rb 0.53872 0.77650 0.31521 1.00000
  Pu1 Pu 0.05628 0.50000 0.55628 1.00000
  O1 O 0.10518 0.70065 0.80583 1.00000
  O2 O 0.10518 0.29935 0.40452 1.00000
  O3 O 0.63057 0.25532 0.37525 1.00000
  O4 O 0.11993 0.74468 0.37525 1.00000
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